data_19978 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the [AibB8,LysB28,ProB29]-insulin analogue ; _BMRB_accession_number 19978 _BMRB_flat_file_name bmr19978.str _Entry_type original _Submission_date 2014-05-17 _Accession_date 2014-05-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kosinova Lucie . . 2 Jiracek Jiri . . 3 Zakova Lenka . . 4 Veverka Vaclav . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 292 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-25 update BMRB 'update entry citation' 2014-06-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insight into the structural and biological relevance of the t/r transition of the N-terminus of the B-chain in human insulin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24819248 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kosinova Lucie . . 2 Veverka Vaclav . . 3 Novotna Pavlina . . 4 Collinsova Michaela . . 5 Urbanova Marie . . 6 Moody Nicholas R. . 7 Turkenburg Johan P. . 8 Jiraek Jii . . 9 Brzozowski Andrzej M. . 10 Zakova Lenka . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3392 _Page_last 3402 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name '[AibB8,LysB28,ProB29]-insulin analogue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2383.700 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GIVEQCCTSICSLYQLENYC N ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 VAL 4 4 GLU 5 5 GLN 6 6 CYS 7 7 CYS 8 8 THR 9 9 SER 10 10 ILE 11 11 CYS 12 12 SER 13 13 LEU 14 14 TYR 15 15 GLN 16 16 LEU 17 17 GLU 18 18 ASN 19 19 TYR 20 20 CYS 21 21 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1000 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1002 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1004 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1006 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1008 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1010 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1012 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1014 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1016 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1018 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1020 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1022 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 1023 "insulin B chain" 95.24 42 100.00 100.00 1.05e-03 BMRB 11016 "Chain A" 100.00 21 100.00 100.00 1.52e-04 BMRB 1344 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 15464 "chain A" 100.00 21 100.00 100.00 1.52e-04 BMRB 1585 "insulin A chain" 95.24 21 100.00 100.00 1.28e-03 BMRB 1587 "insulin A chain" 95.24 21 100.00 100.00 1.28e-03 BMRB 16026 INSULIN_A_CHAIN 100.00 21 100.00 100.00 1.52e-04 BMRB 16027 INSULIN_A_CHAIN 100.00 21 100.00 100.00 1.52e-04 BMRB 1632 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 16343 INSULIN_A_CHAIN 100.00 21 100.00 100.00 1.52e-04 BMRB 16608 Proinsulin 100.00 86 100.00 100.00 5.99e-05 BMRB 16663 "entity, chain 1" 100.00 21 100.00 100.00 1.52e-04 BMRB 16915 "entity, chain 1" 100.00 22 100.00 100.00 1.61e-04 BMRB 17107 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 1761 "insulin A chain" 100.00 21 100.00 100.00 1.52e-04 BMRB 17803 "InsulinGR 1" 100.00 22 100.00 100.00 1.61e-04 BMRB 18858 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 18859 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 18921 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 18923 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 18924 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 18925 chain_A 100.00 21 100.00 100.00 1.52e-04 BMRB 19822 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 19979 entity 100.00 51 100.00 100.00 1.21e-04 BMRB 20052 Human_Insulin_A-chain_peptide 71.43 15 100.00 100.00 4.56e+00 BMRB 20053 Insulin_A-chain_variant_peptide 71.43 17 100.00 100.00 3.29e+00 BMRB 25260 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 25261 entity_1 100.00 21 100.00 100.00 1.52e-04 BMRB 4266 [D-AlaB26]destetra(B27-B30)insulin-B26-amide 100.00 47 100.00 100.00 1.07e-04 PDB 1A7F "Insulin Mutant B16 Glu, B24 Gly, Des-B30, Nmr, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1AI0 "R6 Human Insulin Hexamer (Non-Symmetric), Nmr, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1B17 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.00 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B18 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.53 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B19 "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 5.80 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2A "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.00 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2B "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.16 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2C "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.26 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2D "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.35 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2E "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.50 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2F "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 6.98 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B2G "Ph Affects Glu B13 Switching And Sulfate Binding In Cubic Insulin Crystals (Ph 9.00 Coordinates)" 100.00 21 100.00 100.00 1.52e-04 PDB 1B9E "Human Insulin Mutant Serb9glu" 100.00 21 100.00 100.00 1.52e-04 PDB 1BEN "Insulin Complexed With 4-Hydroxybenzamide" 95.24 21 100.00 100.00 1.28e-03 PDB 1BZV "[d-Alab26]-Des(B27-B30)-Insulin-B26-Amide A Superpotent Single-Replacement Insulin Analogue, Nmr, Minimized Average Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 1DEI "Desheptapeptide (B24-B30) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1EFE "An Active Mini-Proinsulin, M2pi" 100.00 60 100.00 100.00 8.68e-05 PDB 1EV3 "Structure Of The Rhombohedral Form Of The M-cresol/insulin R6 Hexamer" 100.00 21 100.00 100.00 1.52e-04 PDB 1EV6 "Structure Of The Monoclinic Form Of The M-CresolINSULIN R6 Hexamer" 100.00 21 100.00 100.00 1.52e-04 PDB 1EVR "The Structure Of The ResorcinolINSULIN R6 HEXAMER" 100.00 21 100.00 100.00 1.52e-04 PDB 1FU2 "First Protein Structure Determined From X-Ray Powder Diffraction Data" 100.00 21 100.00 100.00 1.52e-04 PDB 1FUB "First Protein Structure Determined From X-Ray Powder Diffraction Data" 100.00 21 100.00 100.00 1.52e-04 PDB 1G7A "1.2 A Structure Of T3r3 Human Insulin At 100 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1G7B "1.3 A Structure Of T3r3 Human Insulin At 100 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1GUJ "Insulin At Ph 2: Structural Analysis Of The Conditions Promoting Insulin Fibre Formation." 100.00 21 100.00 100.00 1.52e-04 PDB 1HIQ "Paradoxical Structure And Function In A Mutant Human Insulin Associated With Diabetes Mellitus" 100.00 21 100.00 100.00 1.52e-04 PDB 1HIS "Structure And Dynamics Of Des-Pentapeptide-Insulin In Solution: The Molten-Globule Hypothesis." 100.00 21 100.00 100.00 1.52e-04 PDB 1HIT "Receptor Binding Redefined By A Structural Switch In A Mutant Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1HLS "Nmr Structure Of The Human Insulin-His(B16)" 100.00 21 100.00 100.00 1.52e-04 PDB 1HTV "Crystal Structure Of Destripeptide (B28-B30) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1HUI "Insulin Mutant (B1, B10, B16, B27)glu, Des-B30, Nmr, 25 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1IZA "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1IZB "Role Of B13 Glu In Insulin Assembly: The Hexamer Structure Of Recombinant Mutant (B13 Glu-> Gln) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1JCO "Solution Structure Of The Monomeric [thr(B27)->pro,Pro(B28)- >thr] Insulin Mutant (Pt Insulin)" 100.00 21 100.00 100.00 1.52e-04 PDB 1LPH "Lys(B28)pro(B29)-Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1M5A "Crystal Structure Of 2-Co(2+)-Insulin At 1.2a Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 1MHI "Three-Dimensional Solution Structure Of An Insulin Dimer. A Study Of The B9(Asp) Mutant Of Human Insulin Using Nuclear Magnetic" 95.24 21 100.00 100.00 1.28e-03 PDB 1MHJ "Solution Structure Of The Superactive Monomeric Des- [phe(B25)] Human Insulin Mutant. Elucidation Of The Structural Basis For T" 100.00 21 100.00 100.00 1.52e-04 PDB 1MPJ "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 21 100.00 100.00 1.52e-04 PDB 1MSO "T6 Human Insulin At 1.0 A Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 1OS3 "Dehydrated T6 Human Insulin At 100 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1OS4 "Dehydrated T6 Human Insulin At 295 K" 100.00 21 100.00 100.00 1.52e-04 PDB 1QIY "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Phenol" 100.00 21 100.00 100.00 1.52e-04 PDB 1QIZ "Human Insulin Hexamers With Chain B His Mutated To Tyr Complexed With Resorcinol" 100.00 21 100.00 100.00 1.52e-04 PDB 1QJ0 "Human Insulin Hexamers With Chain B His Mutated To Tyr" 100.00 21 100.00 100.00 1.52e-04 PDB 1SDB "Porcine Desb1-2 Despentapeptide(B26-B30) Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1SF1 "Nmr Structure Of Human Insulin Under Amyloidogenic Condition, 15 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1SJT "Mini-Proinsulin, Two Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp, Nmr, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1SJU "Mini-Proinsulin, Single Chain Insulin Analog Mutant: Des B30, His(B 10)asp, Pro(B 28)asp And Peptide Bond Between Lys B 29 And " 100.00 50 100.00 100.00 1.15e-04 PDB 1T1K "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Ala, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1T1P "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12- Thr, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1T1Q "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Val-B12-Aba, Pro- B28-Lys, Lys-B29-Pro, 15 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1TRZ "Crystallographic Evidence For Dual Coordination Around Zinc In The T3r3 Human Insulin Hexamer" 100.00 21 100.00 100.00 1.52e-04 PDB 1TYL "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" 100.00 21 100.00 100.00 1.52e-04 PDB 1TYM "The Structure Of A Complex Of Hexameric Insulin And 4'- Hydroxyacetanilide" 100.00 21 100.00 100.00 1.52e-04 PDB 1UZ9 "Crystallographic And Solution Studies Of N-Lithocholyl Insulin: A New Generation Of Prolonged-Acting Insulins." 100.00 21 100.00 100.00 1.52e-04 PDB 1W8P "Structural Properties Of The B25tyr-Nme-B26phe Insulin Mutant." 100.00 21 100.00 100.00 1.52e-04 PDB 1WAV "Crystal Structure Of Form B Monoclinic Crystal Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1XDA "Structure Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1XGL "Human Insulin Disulfide Isomer, Nmr, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 1ZEG "Structure Of B28 Asp Insulin In Complex With Phenol" 100.00 21 100.00 100.00 1.52e-04 PDB 1ZEH "Structure Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 1ZEI "Cross-Linked B28 Asp Insulin" 100.00 53 100.00 100.00 8.42e-05 PDB 1ZNI Insulin 100.00 21 100.00 100.00 1.52e-04 PDB 1ZNJ "Insulin, Monoclinic Crystal Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2C8Q "Insuline(1sec) And Uv Laser Excited Fluorescence" 100.00 21 100.00 100.00 1.52e-04 PDB 2C8R "Insuline(60sec) And Uv Laser Excited Fluorescence" 100.00 21 100.00 100.00 1.52e-04 PDB 2CEU "Despentapeptide Insulin In Acetic Acid (Ph 2)" 100.00 21 100.00 100.00 1.52e-04 PDB 2EFA "Neutron Crystal Structure Of Cubic Insulin At Pd6.6" 100.00 21 100.00 100.00 1.52e-04 PDB 2G4M "Insulin Collected At 2.0 A Wavelength" 100.00 21 100.00 100.00 1.52e-04 PDB 2H67 "Nmr Structure Of Human Insulin Mutant His-B5-Ala, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2HH4 "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2HHO "Nmr Structure Of Human Insulin Mutant Gly-B8-Ser, His-B10- Asp Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2HIU "Nmr Structure Of Human Insulin In 20% Acetic Acid, Zinc- Free, 10 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2JMN "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2JV1 "Nmr Structure Of Human Insulin Monomer In 35% Cd3cn Zinc Free, 50 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2K91 "Enhancing The Activity Of Insulin By Stereospecific Unfolding" 100.00 21 100.00 100.00 1.52e-04 PDB 2K9R "Enhancing The Activity Of Insulin By Stereospecific Unfolding" 100.00 21 100.00 100.00 1.52e-04 PDB 2KJJ "Dynamics Of Insulin Probed By 1h-Nmr Amide Proton Exchange A Flexibility Of The Receptor-Binding Surface" 100.00 21 100.00 100.00 1.52e-04 PDB 2KJU "Nmr Structure Of Human Insulin Mutant Glu-B21-D-Glu, His-B10 B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2KQP "Nmr Structure Of Proinsulin" 100.00 86 100.00 100.00 5.99e-05 PDB 2KQQ "Nmr Structure Of Human Insulin Mutant Gly-B8-D-Ala, His-B10-Asp, Pro- B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2KXK "Human Insulin Mutant A22gly-B31lys-B32arg" 100.00 22 100.00 100.00 1.61e-04 PDB 2L1Y "Nmr Structure Of Human Insulin Mutant Gly-B20-D-Ala, Gly-B23-D-Ala Pro-B28-Lys, Lys-B29-Pro, 20 Structures" 100.00 21 100.00 100.00 1.52e-04 PDB 2LGB "Modified A22gly-B31arg Human Insulin" 100.00 22 100.00 100.00 1.61e-04 PDB 2M1D "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water/acetonitrile Solutions." 100.00 21 100.00 100.00 1.52e-04 PDB 2M1E "Biosynthetic Engineered B28k-b29p Human Insulin Monomer Structure In In Water Solutions." 100.00 21 100.00 100.00 1.52e-04 PDB 2M2M "Structure Of [l-hisb24] Insulin Analogue At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2M2N "Structure Of [l-hisb24] Insulin Analogue At Ph 8.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2M2O "Structure Of [d-hisb24] Insulin Analogue At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2M2P "Structure Of [d-hisb24] Insulin Analogue At Ph 8.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2MLI "Nmr Structure Of B25-(alpha, Beta)-dehydro-phenylalanine Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 2MPG "Solution Structure Of The [aibb8,lysb28,prob29]-insulin Analogue" 100.00 21 100.00 100.00 1.52e-04 PDB 2MVC "Solution Structure Of Human Insulin At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2MVD "Solution Structure Of [glnb22]-insulin Mutant At Ph 1.9" 100.00 21 100.00 100.00 1.52e-04 PDB 2OLY "Structure Of Human Insulin In Presence Of Urea At Ph 7.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2OLZ "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 7.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2OM0 "Structure Of Human Insulin In Presence Of Urea At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 2OM1 "Structure Of Human Insulin In Presence Of Thiocyanate At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 2OMG "Structure Of Human Insulin Cocrystallized With Protamine And Urea" 100.00 21 100.00 100.00 1.52e-04 PDB 2OMH "Structure Of Human Insulin Cocrystallized With Arg-12 Peptide In Presence Of Urea" 100.00 21 100.00 100.00 1.52e-04 PDB 2OMI "Structure Of Human Insulin Cocrystallized With Protamine" 100.00 21 100.00 100.00 1.52e-04 PDB 2QIU "Structure Of Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2R34 "Crystal Structure Of Mn Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2R35 "Crystal Structure Of Rb Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2R36 "Crystal Structure Of Ni Human Arg-Insulin" 100.00 22 100.00 100.00 1.33e-04 PDB 2RN5 "Humal Insulin Mutant B31lys-B32arg" 100.00 21 100.00 100.00 1.52e-04 PDB 2TCI "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 21 100.00 100.00 1.52e-04 PDB 2VJZ "Crystal Structure Form Ultalente Insulin Microcrystals" 100.00 21 100.00 100.00 1.52e-04 PDB 2VK0 "Crystal Structure Form Ultalente Insulin Microcrystals" 100.00 21 100.00 100.00 1.52e-04 PDB 2W44 "Structure Deltaa1-a4 Insulin" 80.95 17 100.00 100.00 1.24e-01 PDB 2WBY "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Insulin" 95.24 20 100.00 100.00 9.42e-04 PDB 2WC0 "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Iodinated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRU "Semi-synthetic Highly Active Analogue Of Human Insulin Nmealab26-dti-nh2" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRV "Semi-Synthetic Highly Active Analogue Of Human Insulin Nmehisb26-Dti-Nh2" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRW "Semi-Synthetic Highly Active Analogue Of Human Insulin D- Prob26-Dti-Nh2" 100.00 21 100.00 100.00 1.52e-04 PDB 2WRX "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 3.0" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS0 "Semi-Synthetic Analogue Of Human Insulin Nmealab26-Insulin At Ph 7.5" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS1 "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Monomer Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS4 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti In Monomer Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS6 "Semi-Synthetic Analogue Of Human Insulin Nmetyrb26-Insulin In Hexamer Form" 100.00 21 100.00 100.00 1.52e-04 PDB 2WS7 "Semi-Synthetic Analogue Of Human Insulin Prob26-Dti" 100.00 21 100.00 100.00 1.52e-04 PDB 2ZPP "Neutron Crystal Structure Of Cubic Insulin At Pd9" 100.00 21 100.00 100.00 1.52e-04 PDB 3AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, Refined Average Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3BXQ "The Structure Of A Mutant Insulin Uncouples Receptor Binding From Protein Allostery. An Electrostatic Block To The Tr Transitio" 100.00 21 100.00 100.00 1.52e-04 PDB 3E7Y "Structure Of Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3E7Z "Structure Of Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3EXX "Structure Of The T6 Human Insulin Derivative With Nickel At 1.35 A Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 3FHP "A Neutron Crystallographic Analysis Of A Porcine 2zn Insulin At 2.0 A Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 3I3Z "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3I40 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 3ILG "Crystal Structure Of Humnan Insulin Sr+2 Complex" 100.00 21 100.00 100.00 1.52e-04 PDB 3INC "Crystal Structure Of Human Insulin With Ni+2 Complex" 100.00 21 100.00 100.00 1.52e-04 PDB 3INS "Structure Of Insulin. Results Of Joint Neutron And X-ray Refinement" 100.00 21 100.00 100.00 1.52e-04 PDB 3IR0 "Crystal Structure Of Human Insulin Complexed With Cu+2 Metal Ion" 100.00 21 100.00 100.00 1.52e-04 PDB 3JSD "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" 100.00 21 100.00 100.00 1.52e-04 PDB 3MTH "X-Ray Crystallographic Studies On Hexameric Insulins In The Presence Of Helix-Stabilizing Agents, Thiocyanate, Methylparaben An" 100.00 21 100.00 100.00 1.52e-04 PDB 3P2X "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiaral Clamp Stabilizes The Native State At The Expense Of Activity" 100.00 21 100.00 100.00 1.52e-04 PDB 3P33 "Insulin Fibrillation Is The Janus Face Of Induced Fit. A Chiral Clamp Stabilizes The Native State At The Expense Of Activity" 100.00 21 100.00 100.00 1.52e-04 PDB 3Q6E "Human Insulin In Complex With Cucurbit[7]uril" 100.00 21 100.00 100.00 1.52e-04 PDB 3ROV "Insulin's Biosynthesis And Activity Have Opposing Structural Requirements: A New Factor In Neonatal Diabetes Mellitus" 100.00 21 100.00 100.00 1.52e-04 PDB 3RTO "Acoustically Mounted Porcine Insulin Microcrystals Yield An X-Ray Sad Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3T2A "Tmao-Grown Cubic Insulin (Porcine)" 100.00 21 100.00 100.00 1.52e-04 PDB 3TT8 "Crystal Structure Analysis Of Cu Human Insulin Derivative" 100.00 21 100.00 100.00 1.52e-04 PDB 3U4N "A Novel Covalently Linked Insulin Dimer" 100.00 21 100.00 100.00 1.52e-04 PDB 3V1G "Forestalling Insulin Fibrillation By Insertion Of A Chiral Clamp Mechanism-Based Application Of Protein Engineering To Global H" 100.00 21 100.00 100.00 1.52e-04 PDB 3W11 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With Human Insulin, Alpha-ct Peptide(704-719) And Fab" 100.00 21 100.00 100.00 1.52e-04 PDB 3W12 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" 100.00 21 100.00 100.00 1.52e-04 PDB 3W13 "Insulin Receptor Ectodomain Construct Comprising Domains L1-cr In Complex With High-affinity Insulin Analogue [d-pro-b26]-dti-n" 100.00 21 100.00 100.00 1.52e-04 PDB 3W7Y "0.92a Structure Of 2zn Human Insulin At 100k" 100.00 21 100.00 100.00 1.52e-04 PDB 3W7Z "1.15a Structure Of Human 2zn Insulin At 293k" 100.00 21 100.00 100.00 1.52e-04 PDB 3W80 "Crystal Structure Of Dodecamer Human Insulin With Double C-axis Length Of The Hexamer 2 Zn Insulin Cell" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZI3 "Crystal Structure Of The B24his-insulin - Human Analogue" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZQR "Nmepheb25 Insulin Analogue Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZS2 "Tyrb25,Nmepheb26,Lysb28,Prob29-Insulin Analogue Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 3ZU1 "Structure Of Lysb29(Nepsilon Omega-Carboxyheptadecanoyl) Des(B30) Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4A7E "X-Ray Crystal Structure Of Porcine Insulin Flash-Cooled At High Pressure" 100.00 21 100.00 100.00 1.52e-04 PDB 4AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 'green' Substate, Average Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4AJX "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4AJZ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4AK0 "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4AKJ "Ligand Controlled Assembly Of Hexamers, Dihexamers, And Linear Multihexamer Structures By An Engineered Acylated Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4CXL "Human Insulin Analogue (d-prob8)-insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4CXN "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form I" 100.00 21 100.00 100.00 1.52e-04 PDB 4CY7 "Crystal Structure Of Human Insulin Analogue (nme-alab8)- Insulin Crystal Form Ii" 100.00 21 100.00 100.00 1.52e-04 PDB 4EWW "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EWX "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EWZ "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EX0 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EX1 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EXX "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EY1 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EY9 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EYD "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EYN "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4EYP "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F0N "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F0O "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1A "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1B "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1C "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1D "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1F "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F1G "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F4T "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F4V "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F51 "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4F8F "Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4FG3 "Crystal Structure Analysis Of The Human Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4FKA "High Resolution Structure Of The Manganese Derivative Of Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBC "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBI "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBK "Crystal Structure Of Aspart Insulin At Ph 8.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBL "Crystal Structure Of Aspart Insulin At Ph 8.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4GBN "Crystal Structure Of Aspart Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 4INS "The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution" 100.00 21 100.00 100.00 1.52e-04 PDB 4IUZ "High Resolution Crystal Structure Of Racemic Ester Insulin" 100.00 21 100.00 100.00 1.52e-04 PDB 4NIB "Crystal Structure Of Human Insulin Mutant B20 D-ala, B23 D-ala" 100.00 21 100.00 100.00 1.52e-04 PDB 4OGA "Insulin In Complex With Site 1 Of The Human Insulin Receptor" 100.00 21 100.00 100.00 1.52e-04 PDB 4P65 "Crystal Structure Of An Cyclohexylalanine Substituted Insulin Analog." 100.00 21 100.00 100.00 1.52e-04 PDB 4Q5Z "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Insulin" 95.24 20 100.00 100.00 9.42e-04 PDB 4RXW "Crystal Structure Of The Cobalt Human Insulin Derivative" 100.00 21 100.00 100.00 1.52e-04 PDB 4UNE "Human Insulin B26phe Mutant Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4UNG "Human Insulin B26asn Mutant Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4UNH "Human Insulin B26gly Mutant Crystal Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 4XC4 "Insulin Co-crystallizes In The Presence Of It Beta-cell Chaperone Sulfatide" 100.00 21 100.00 100.00 1.52e-04 PDB 5AIY "R6 Human Insulin Hexamer (Symmetric), Nmr, 'red' Substate, Average Structure" 100.00 21 100.00 100.00 1.52e-04 PDB 5CNY "Crystal Structure Of Human Zinc Insulin At Ph 5.5" 100.00 21 100.00 100.00 1.52e-04 PDB 5CO2 "Crystalization Of Human Zinc Insulin At Ph 5.5" 100.00 21 100.00 100.00 1.52e-04 PDB 5CO6 "Crystal Structure Of Human Zinc Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 5CO9 "Crystal Structure Of Human Zinc Insulin At Ph 6.5" 100.00 21 100.00 100.00 1.52e-04 PDB 6INS "X-Ray Analysis Of The Single Chain B29-A1 Peptide-Linked Insulin Molecule. A Completely Inactive Analogue" 100.00 50 100.00 100.00 1.15e-04 PDB 7INS "Structure Of Porcine Insulin Cocrystallized With Clupeine Z" 100.00 21 100.00 100.00 1.52e-04 PDB 9INS "Monovalent Cation Binding In Cubic Insulin Crystals" 100.00 21 100.00 100.00 1.52e-04 DBJ BAH59081 "human M-proinsulin [synthetic construct]" 100.00 87 100.00 100.00 5.68e-05 DBJ BAJ17943 "insulin [synthetic construct]" 100.00 110 100.00 100.00 5.75e-05 DBJ BAM29044 "insulin, partial [Suncus murinus]" 100.00 77 100.00 100.00 4.41e-05 EMBL CAA23424 "unnamed protein product [synthetic construct]" 100.00 87 100.00 100.00 5.68e-05 EMBL CAA23475 "preproinsulin [Canis sp.]" 100.00 110 100.00 100.00 3.91e-05 EMBL CAA23828 "preproinsulin [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 EMBL CAA43403 "Preproinsulin [Pan troglodytes]" 100.00 110 100.00 100.00 3.57e-05 EMBL CAA43405 "Preproinsulin [Chlorocebus aethiops]" 100.00 110 100.00 100.00 3.91e-05 GB AAA17540 "insulin, partial [Oryctolagus cuniculus]" 100.00 55 100.00 100.00 4.30e-05 GB AAA19033 "insulin [Oryctolagus cuniculus]" 100.00 110 100.00 100.00 3.87e-05 GB AAA36849 "preproinsulin [Macaca fascicularis]" 100.00 110 100.00 100.00 3.68e-05 GB AAA59172 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 GB AAA59173 "insulin [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 PRF 0601246A insulin,prepro 100.00 110 100.00 100.00 5.75e-05 PRF 1006230A insulin,pro- 100.00 86 100.00 100.00 5.63e-05 PRF 550086A insulin 100.00 51 100.00 100.00 1.04e-04 PRF 560164B insulin 100.00 21 100.00 100.00 1.52e-04 PRF 580107B insulin 100.00 50 100.00 100.00 9.91e-05 REF NP_000198 "insulin preproprotein [Homo sapiens]" 100.00 110 100.00 100.00 5.75e-05 REF NP_001008996 "insulin preproprotein [Pan troglodytes]" 100.00 110 100.00 100.00 3.57e-05 REF NP_001075804 "insulin precursor [Oryctolagus cuniculus]" 100.00 110 100.00 100.00 3.87e-05 REF NP_001103242 "insulin precursor [Sus scrofa]" 100.00 108 100.00 100.00 5.54e-05 REF NP_001123565 "insulin precursor [Canis lupus familiaris]" 100.00 110 100.00 100.00 3.91e-05 SP P01308 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 5.75e-05 SP P01311 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 3.87e-05 SP P01315 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 108 100.00 100.00 5.54e-05 SP P01321 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 3.91e-05 SP P30406 "RecName: Full=Insulin; Contains: RecName: Full=Insulin B chain; Contains: RecName: Full=Insulin A chain; Flags: Precursor" 100.00 110 100.00 100.00 3.68e-05 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 3462.034 _Mol_thiol_state . _Details . _Residue_count 30 _Mol_residue_sequence ; FVNQHLCXSHLVEALYLVCG ERGFFYTKPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 31 PHE 2 32 VAL 3 33 ASN 4 34 GLN 5 35 HIS 6 36 LEU 7 37 CYS 8 38 AIB 9 39 SER 10 40 HIS 11 41 LEU 12 42 VAL 13 43 GLU 14 44 ALA 15 45 LEU 16 46 TYR 17 47 LEU 18 48 VAL 19 49 CYS 20 50 GLY 21 51 GLU 22 52 ARG 23 53 GLY 24 54 PHE 25 55 PHE 26 56 TYR 27 57 THR 28 58 LYS 29 59 PRO 30 60 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MPG "Solution Structure Of The [aibb8,lysb28,prob29]-insulin Analogue" 100.00 30 100.00 100.00 8.07e-12 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_AIB _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'ALPHA-AMINOISOBUTYRIC ACID' _BMRB_code AIB _PDB_code AIB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB1 CB1 C . 0 . ? CB2 CB2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HO2 HO2 H . 0 . ? HB11 HB11 H . 0 . ? HB12 HB12 H . 0 . ? HB13 HB13 H . 0 . ? HB21 HB21 H . 0 . ? HB22 HB22 H . 0 . ? HB23 HB23 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB1 ? ? SING CA CB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HO2 ? ? SING CB1 HB11 ? ? SING CB1 HB12 ? ? SING CB1 HB13 ? ? SING CB2 HB21 ? ? SING CB2 HB22 ? ? SING CB2 HB23 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' 'acetic acid' 20 % [U-2H] H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' $entity_2 . mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address YASARA . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 1.9 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 4.044 0.010 . 2 1 1 GLY HA3 H 4.044 0.010 . 3 2 2 ILE H H 8.556 0.011 . 4 2 2 ILE HA H 3.982 0.010 . 5 2 2 ILE HB H 0.787 0.010 . 6 2 2 ILE HG12 H 1.199 0.010 . 7 2 2 ILE HG13 H 1.199 0.010 . 8 2 2 ILE HG2 H 0.975 0.010 . 9 2 2 ILE HD1 H 0.641 0.010 . 10 3 3 VAL H H 8.158 0.011 . 11 3 3 VAL HA H 3.657 0.013 . 12 3 3 VAL HB H 1.927 0.010 . 13 3 3 VAL HG1 H 0.938 0.010 . 14 3 3 VAL HG2 H 0.894 0.010 . 15 4 4 GLU H H 8.093 0.016 . 16 4 4 GLU HA H 4.230 0.015 . 17 4 4 GLU HB2 H 2.118 0.010 . 18 4 4 GLU HB3 H 2.118 0.010 . 19 4 4 GLU HG2 H 2.493 0.010 . 20 4 4 GLU HG3 H 2.493 0.010 . 21 5 5 GLN H H 8.265 0.011 . 22 5 5 GLN HA H 4.115 0.012 . 23 5 5 GLN HB2 H 2.123 0.010 . 24 5 5 GLN HB3 H 2.123 0.010 . 25 5 5 GLN HG2 H 2.419 0.010 . 26 5 5 GLN HG3 H 2.492 0.010 . 27 6 6 CYS H H 8.320 0.013 . 28 6 6 CYS HA H 4.974 0.010 . 29 6 6 CYS HB2 H 2.868 0.016 . 30 6 6 CYS HB3 H 3.374 0.010 . 31 7 7 CYS H H 8.255 0.010 . 32 7 7 CYS HA H 4.882 0.010 . 33 7 7 CYS HB2 H 3.338 0.010 . 34 7 7 CYS HB3 H 3.703 0.010 . 35 8 8 THR H H 8.250 0.010 . 36 8 8 THR HA H 4.136 0.011 . 37 8 8 THR HB H 4.424 0.015 . 38 8 8 THR HG2 H 1.257 0.011 . 39 9 9 SER H H 7.478 0.010 . 40 9 9 SER HA H 4.769 0.011 . 41 9 9 SER HB2 H 4.033 0.016 . 42 9 9 SER HB3 H 3.900 0.012 . 43 10 10 ILE H H 7.915 0.012 . 44 10 10 ILE HA H 4.364 0.014 . 45 10 10 ILE HB H 1.636 0.011 . 46 10 10 ILE HG12 H 1.189 0.010 . 47 10 10 ILE HG13 H 1.189 0.010 . 48 10 10 ILE HG2 H 0.695 0.010 . 49 10 10 ILE HD1 H 0.584 0.011 . 50 11 11 CYS H H 9.622 0.010 . 51 12 12 SER H H 8.822 0.010 . 52 12 12 SER HA H 4.607 0.010 . 53 12 12 SER HB2 H 4.334 0.011 . 54 12 12 SER HB3 H 4.033 0.010 . 55 13 13 LEU H H 8.677 0.011 . 56 13 13 LEU HA H 3.887 0.010 . 57 13 13 LEU HB2 H 1.389 0.010 . 58 13 13 LEU HB3 H 1.389 0.010 . 59 13 13 LEU HG H 1.452 0.010 . 60 13 13 LEU HD1 H 0.770 0.010 . 61 13 13 LEU HD2 H 0.831 0.011 . 62 14 14 TYR H H 7.545 0.014 . 63 14 14 TYR HA H 4.180 0.011 . 64 14 14 TYR HB2 H 2.935 0.011 . 65 14 14 TYR HB3 H 3.008 0.011 . 66 14 14 TYR HD1 H 7.079 0.012 . 67 14 14 TYR HD2 H 7.079 0.012 . 68 14 14 TYR HE1 H 6.853 0.010 . 69 14 14 TYR HE2 H 6.853 0.010 . 70 15 15 GLN H H 7.578 0.011 . 71 15 15 GLN HA H 4.005 0.012 . 72 15 15 GLN HB2 H 2.052 0.010 . 73 15 15 GLN HB3 H 2.407 0.010 . 74 15 15 GLN HG2 H 2.471 0.012 . 75 15 15 GLN HG3 H 2.409 0.010 . 76 15 15 GLN HE21 H 6.985 0.010 . 77 16 16 LEU H H 8.122 0.013 . 78 16 16 LEU HA H 4.193 0.013 . 79 16 16 LEU HB2 H 1.759 0.010 . 80 16 16 LEU HB3 H 1.953 0.010 . 81 16 16 LEU HG H 1.575 0.010 . 82 16 16 LEU HD1 H 0.836 0.010 . 83 16 16 LEU HD2 H 0.836 0.010 . 84 17 17 GLU H H 8.102 0.010 . 85 17 17 GLU HA H 4.209 0.013 . 86 17 17 GLU HB2 H 2.049 0.010 . 87 17 17 GLU HB3 H 2.144 0.010 . 88 17 17 GLU HG2 H 2.597 0.010 . 89 17 17 GLU HG3 H 2.368 0.010 . 90 18 18 ASN H H 7.427 0.011 . 91 18 18 ASN HA H 4.494 0.013 . 92 18 18 ASN HB2 H 2.635 0.011 . 93 18 18 ASN HB3 H 2.557 0.010 . 94 18 18 ASN HD21 H 6.577 0.010 . 95 18 18 ASN HD22 H 7.189 0.010 . 96 19 19 TYR H H 7.945 0.011 . 97 19 19 TYR HA H 4.443 0.012 . 98 19 19 TYR HB2 H 3.386 0.014 . 99 19 19 TYR HB3 H 2.976 0.011 . 100 19 19 TYR HD1 H 7.353 0.010 . 101 19 19 TYR HD2 H 7.353 0.010 . 102 19 19 TYR HE1 H 6.788 0.012 . 103 19 19 TYR HE2 H 6.788 0.012 . 104 20 20 CYS H H 7.423 0.012 . 105 20 20 CYS HA H 4.943 0.016 . 106 20 20 CYS HB2 H 2.854 0.011 . 107 20 20 CYS HB3 H 3.271 0.013 . 108 21 21 ASN H H 8.294 0.011 . 109 21 21 ASN HA H 4.746 0.010 . 110 21 21 ASN HB2 H 2.895 0.016 . 111 21 21 ASN HB3 H 2.757 0.011 . 112 21 21 ASN HD21 H 7.530 0.010 . 113 21 21 ASN HD22 H 6.674 0.011 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 31 1 PHE HA H 4.290 0.011 . 2 31 1 PHE HB2 H 3.185 0.012 . 3 31 1 PHE HB3 H 3.185 0.012 . 4 31 1 PHE HD1 H 7.243 0.012 . 5 31 1 PHE HD2 H 7.243 0.012 . 6 31 1 PHE HE1 H 7.380 0.010 . 7 31 1 PHE HE2 H 7.380 0.010 . 8 32 2 VAL H H 8.215 0.012 . 9 32 2 VAL HA H 4.135 0.012 . 10 32 2 VAL HB H 1.925 0.012 . 11 32 2 VAL HG1 H 0.877 0.015 . 12 32 2 VAL HG2 H 0.877 0.015 . 13 33 3 ASN H H 8.521 0.011 . 14 33 3 ASN HA H 4.731 0.010 . 15 33 3 ASN HB2 H 2.770 0.012 . 16 33 3 ASN HB3 H 2.770 0.012 . 17 33 3 ASN HD21 H 7.613 0.010 . 18 33 3 ASN HD22 H 6.973 0.010 . 19 34 4 GLN H H 8.530 0.012 . 20 34 4 GLN HA H 4.444 0.013 . 21 34 4 GLN HB2 H 2.115 0.010 . 22 34 4 GLN HB3 H 1.950 0.010 . 23 34 4 GLN HG2 H 2.298 0.010 . 24 34 4 GLN HG3 H 2.202 0.010 . 25 34 4 GLN HE21 H 7.092 0.010 . 26 34 4 GLN HE22 H 6.803 0.010 . 27 35 5 HIS H H 8.660 0.014 . 28 35 5 HIS HA H 4.485 0.012 . 29 35 5 HIS HB2 H 3.537 0.011 . 30 35 5 HIS HB3 H 3.293 0.012 . 31 35 5 HIS HD2 H 7.397 0.010 . 32 35 5 HIS HE1 H 8.623 0.010 . 33 36 6 LEU H H 8.448 0.015 . 34 36 6 LEU HA H 4.278 0.012 . 35 36 6 LEU HB2 H 1.841 0.013 . 36 36 6 LEU HB3 H 1.841 0.013 . 37 36 6 LEU HG H 1.469 0.010 . 38 36 6 LEU HD1 H 0.902 0.010 . 39 36 6 LEU HD2 H 0.902 0.010 . 40 37 7 CYS H H 8.255 0.012 . 41 37 7 CYS HB2 H 3.204 0.010 . 42 37 7 CYS HB3 H 3.070 0.010 . 43 38 8 AIB H H 9.120 0.018 . 44 38 8 AIB HB11 H 1.484 0.011 . 45 38 8 AIB HB12 H 1.484 0.011 . 46 38 8 AIB HB13 H 1.484 0.011 . 47 38 8 AIB HB21 H 1.637 0.013 . 48 38 8 AIB HB22 H 1.637 0.013 . 49 38 8 AIB HB23 H 1.637 0.013 . 50 39 9 SER H H 7.982 0.011 . 51 39 9 SER HA H 4.099 0.011 . 52 39 9 SER HB2 H 3.964 0.010 . 53 39 9 SER HB3 H 3.930 0.010 . 54 40 10 HIS H H 8.079 0.012 . 55 40 10 HIS HA H 4.545 0.013 . 56 40 10 HIS HB2 H 3.583 0.014 . 57 40 10 HIS HB3 H 3.332 0.012 . 58 40 10 HIS HD2 H 7.450 0.013 . 59 40 10 HIS HE1 H 8.729 0.010 . 60 41 11 LEU HA H 4.035 0.012 . 61 41 11 LEU HB2 H 1.404 0.010 . 62 41 11 LEU HG H 1.328 0.010 . 63 41 11 LEU HD1 H 0.799 0.010 . 64 41 11 LEU HD2 H 0.734 0.012 . 65 42 12 VAL H H 7.643 0.011 . 66 42 12 VAL HA H 3.333 0.010 . 67 42 12 VAL HB H 2.066 0.010 . 68 42 12 VAL HG1 H 0.966 0.011 . 69 42 12 VAL HG2 H 0.966 0.011 . 70 43 13 GLU H H 7.908 0.012 . 71 43 13 GLU HA H 4.145 0.013 . 72 43 13 GLU HB2 H 2.206 0.010 . 73 43 13 GLU HB3 H 2.117 0.010 . 74 43 13 GLU HG2 H 2.583 0.010 . 75 43 13 GLU HG3 H 2.370 0.010 . 76 44 14 ALA H H 7.735 0.012 . 77 44 14 ALA HA H 4.122 0.011 . 78 44 14 ALA HB H 1.496 0.010 . 79 45 15 LEU H H 8.171 0.010 . 80 45 15 LEU HA H 3.885 0.011 . 81 45 15 LEU HB2 H 1.316 0.010 . 82 45 15 LEU HB3 H 1.316 0.010 . 83 45 15 LEU HG H 1.510 0.010 . 84 45 15 LEU HD1 H 0.456 0.010 . 85 45 15 LEU HD2 H 0.683 0.015 . 86 46 16 TYR H H 8.141 0.012 . 87 46 16 TYR HA H 4.297 0.010 . 88 46 16 TYR HB2 H 3.165 0.011 . 89 46 16 TYR HB3 H 3.165 0.011 . 90 46 16 TYR HD1 H 7.173 0.013 . 91 46 16 TYR HD2 H 7.173 0.013 . 92 46 16 TYR HE1 H 6.803 0.012 . 93 46 16 TYR HE2 H 6.803 0.012 . 94 47 17 LEU H H 7.798 0.014 . 95 47 17 LEU HA H 4.111 0.010 . 96 47 17 LEU HB2 H 1.953 0.014 . 97 47 17 LEU HB3 H 1.685 0.013 . 98 47 17 LEU HG H 1.857 0.015 . 99 47 17 LEU HD1 H 0.961 0.010 . 100 47 17 LEU HD2 H 0.961 0.010 . 101 48 18 VAL H H 8.557 0.011 . 102 48 18 VAL HA H 3.883 0.011 . 103 48 18 VAL HB H 2.112 0.016 . 104 48 18 VAL HG1 H 1.036 0.010 . 105 48 18 VAL HG2 H 0.897 0.011 . 106 49 19 CYS H H 8.755 0.011 . 107 49 19 CYS HA H 4.805 0.010 . 108 49 19 CYS HB2 H 3.281 0.013 . 109 49 19 CYS HB3 H 2.953 0.012 . 110 50 20 GLY H H 7.718 0.012 . 111 50 20 GLY HA2 H 3.968 0.011 . 112 50 20 GLY HA3 H 3.968 0.011 . 113 51 21 GLU H H 8.544 0.011 . 114 51 21 GLU HA H 4.245 0.013 . 115 51 21 GLU HB2 H 2.110 0.010 . 116 51 21 GLU HB3 H 2.110 0.010 . 117 51 21 GLU HG2 H 2.213 0.010 . 118 51 21 GLU HG3 H 2.552 0.010 . 119 52 22 ARG H H 8.030 0.013 . 120 52 22 ARG HA H 4.222 0.012 . 121 52 22 ARG HB2 H 1.996 0.010 . 122 52 22 ARG HB3 H 1.996 0.010 . 123 52 22 ARG HG2 H 1.800 0.010 . 124 52 22 ARG HG3 H 1.775 0.010 . 125 52 22 ARG HD2 H 3.287 0.011 . 126 52 22 ARG HD3 H 3.287 0.011 . 127 52 22 ARG HE H 7.145 0.010 . 128 53 23 GLY H H 7.654 0.011 . 129 53 23 GLY HA2 H 4.045 0.012 . 130 53 23 GLY HA3 H 3.848 0.011 . 131 54 24 PHE H H 7.726 0.011 . 132 54 24 PHE HA H 4.894 0.014 . 133 54 24 PHE HB2 H 3.155 0.012 . 134 54 24 PHE HB3 H 2.931 0.015 . 135 54 24 PHE HD1 H 6.896 0.011 . 136 54 24 PHE HD2 H 6.896 0.011 . 137 54 24 PHE HE1 H 7.045 0.010 . 138 54 24 PHE HE2 H 7.045 0.010 . 139 55 25 PHE H H 8.348 0.012 . 140 55 25 PHE HA H 4.704 0.012 . 141 55 25 PHE HB2 H 3.140 0.014 . 142 55 25 PHE HB3 H 3.070 0.011 . 143 55 25 PHE HD1 H 7.201 0.012 . 144 55 25 PHE HD2 H 7.201 0.012 . 145 55 25 PHE HE1 H 7.290 0.010 . 146 55 25 PHE HE2 H 7.290 0.010 . 147 56 26 TYR H H 8.040 0.013 . 148 56 26 TYR HA H 4.639 0.012 . 149 56 26 TYR HB2 H 2.985 0.016 . 150 56 26 TYR HB3 H 2.958 0.011 . 151 56 26 TYR HD1 H 7.049 0.012 . 152 56 26 TYR HD2 H 7.049 0.012 . 153 56 26 TYR HE1 H 6.761 0.010 . 154 56 26 TYR HE2 H 6.761 0.010 . 155 57 27 THR H H 7.822 0.012 . 156 57 27 THR HA H 4.346 0.010 . 157 57 27 THR HB H 4.109 0.011 . 158 57 27 THR HG2 H 1.165 0.010 . 159 58 28 LYS H H 8.209 0.011 . 160 58 28 LYS HA H 4.497 0.013 . 161 58 28 LYS HB2 H 1.832 0.010 . 162 58 28 LYS HB3 H 1.747 0.010 . 163 58 28 LYS HG2 H 1.472 0.010 . 164 58 28 LYS HG3 H 1.472 0.010 . 165 58 28 LYS HD2 H 1.697 0.010 . 166 58 28 LYS HD3 H 1.697 0.010 . 167 58 28 LYS HE2 H 3.006 0.012 . 168 58 28 LYS HE3 H 3.006 0.012 . 169 59 29 PRO HA H 4.525 0.011 . 170 59 29 PRO HB2 H 2.297 0.012 . 171 59 29 PRO HB3 H 2.297 0.012 . 172 59 29 PRO HG2 H 1.985 0.010 . 173 59 29 PRO HG3 H 1.985 0.010 . 174 59 29 PRO HD2 H 3.816 0.012 . 175 59 29 PRO HD3 H 3.655 0.011 . 176 60 30 THR H H 8.114 0.013 . 177 60 30 THR HA H 4.433 0.010 . 178 60 30 THR HB H 4.403 0.010 . 179 60 30 THR HG2 H 1.231 0.010 . stop_ save_