data_17116 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17116 _Entry.Title ; 1H NMR studies of pyridine binding to metmyoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-11 _Entry.Accession_date 2010-08-11 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yu Chen . . . 17116 2 Gaohua Liu . . . 17116 3 Wenxia Tang . . . 17116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'chemical rates' 1 17116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 17116 'kinetic rates' 3 17116 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-11-10 2010-08-11 original author . 17116 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17116 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H NMR studies of pyridine binding to metmyoglobin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Inorg. Chim. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 249 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 239 _Citation.Page_last 243 _Citation.Year 1996 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yu Chen . . . 17116 1 2 Gaohua Liu . . . 17116 1 3 Wenxia Tang . . . 17116 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17116 _Assembly.ID 1 _Assembly.Name 'myoglobin/pyridine complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 myoglobin 1 $myoglobin A . yes native no no . . . 17116 1 2 pyridine 2 $OPY A . yes native no no . . . 17116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_myoglobin _Entity.Sf_category entity _Entity.Sf_framecode myoglobin _Entity.Entry_ID 17116 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name myoglobin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLSDGEWQQVLNVWGKVEAD IAGHGQEVLIRLFTGHPETL EKFDKFKHLKTEAEMKASED LKKHGTVVLTALGGILKKKG HHEAELKPLAQSHATKHKIP IKYLEFISDAIIHVLHSKHP GDFGADAQGAMTKALELFRN DIAAKYKELGFQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID OPY _Entity.Nonpolymer_comp_label $chem_comp_OPY _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1028 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 2 no BMRB 1030 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 3 no BMRB 1031 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 4 no BMRB 1032 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 5 no BMRB 1033 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 6 no BMRB 1202 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 7 no BMRB 1203 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 8 no BMRB 1205 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 9 no BMRB 17057 . Mb . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1 10 no BMRB 2935 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 11 no BMRB 2936 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1 12 no PDB 1AZI . "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 13 no PDB 1BJE . "H64t Variant Of Myoglobin (Horse Heart) Recombinant Wild- Type Complexed With Azide" . . . . . 100.00 153 99.35 99.35 1.33e-102 . . . . 17116 1 14 no PDB 1DWR . "Myoglobin (Horse Heart) Wild-Type Complexed With Co" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 15 no PDB 1DWS . "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 16 no PDB 1DWT . "Photorelaxed Horse Heart Myoglobin Co Complex" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 17 no PDB 1GJN . "Hydrogen Peroxide Derived Myoglobin Compound Ii At Ph 5.2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 18 no PDB 1HRM . "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 4.22e-103 . . . . 17116 1 19 no PDB 1HSY . "Origin Of The Ph-Dependent Spectroscopic Properties Of Pentacoordinate Metmyoglobin Variants" . . . . . 100.00 153 99.35 99.35 1.33e-102 . . . . 17116 1 20 no PDB 1NPF . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 21 no PDB 1NPG . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 22 no PDB 1NZ2 . "K45e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 4.45e-103 . . . . 17116 1 23 no PDB 1NZ3 . "K45e-K63e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.53e-102 . . . . 17116 1 24 no PDB 1NZ4 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" . . . . . 100.00 153 98.69 100.00 1.53e-102 . . . . 17116 1 25 no PDB 1NZ5 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" . . . . . 100.00 153 98.69 100.00 1.53e-102 . . . . 17116 1 26 no PDB 1RSE . "Myoglobin (horse Heart) Mutant With Ser 92 Replaced By Asp (s92d)" . . . . . 100.00 153 99.35 99.35 7.36e-103 . . . . 17116 1 27 no PDB 1WLA . "Myoglobin (horse Heart) Recombinant Wild-type" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 28 no PDB 1XCH . "Myoglobin (Horse Heart) Mutant With Leu 104 Replaced By Asn (L104n)" . . . . . 100.00 153 99.35 99.35 1.09e-102 . . . . 17116 1 29 no PDB 1YMA . "Structural Characterization Of Heme Ligation In The His64-- >tyr Variant Of Myoglobin" . . . . . 100.00 153 99.35 100.00 4.22e-103 . . . . 17116 1 30 no PDB 1YMB . "High Resolution Study Of The Three-Dimensional Structure Of Horse Heart Metmyoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 31 no PDB 1YMC . "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 32 no PDB 2FRF . "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 33 no PDB 2FRI . "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 34 no PDB 2FRJ . "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 35 no PDB 2FRK . "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 36 no PDB 2IN4 . "Crystal Structure Of Myoglobin With Charge Neutralized Heme, Zndmb-Dme" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 37 no PDB 2NSR . "Nitromethane Modified Horse Heart Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 38 no PDB 2NSS . "Nitrobenzene Modified Horse Heart Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 39 no PDB 2O58 . "Horse Heart Met Manganese Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 40 no PDB 2O5B . "Manganese Horse Heart Myoglobin, Reduced" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 41 no PDB 2O5L . "Manganese Horse Heart Myoglobin, Methanol Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 42 no PDB 2O5M . "Manganese Horse Heart Myoglobin, Azide Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 43 no PDB 2O5O . "Manganese Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 44 no PDB 2O5Q . "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 45 no PDB 2O5S . "Cobalt Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 46 no PDB 2O5T . "Cobalt Horse Heart Myoglobin, Oxidized" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 47 no PDB 2V1E . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 6.8" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 48 no PDB 2V1F . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 8.7" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 49 no PDB 2V1G . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 5.2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 50 no PDB 2V1H . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 5.2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 51 no PDB 2V1I . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 6.8" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 52 no PDB 2V1J . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 8.7" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 53 no PDB 2V1K . "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 54 no PDB 2VLX . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 55 no PDB 2VLY . "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 56 no PDB 2VLZ . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 57 no PDB 2VM0 . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii Generated After Annealing Of Peroxymyoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 58 no PDB 3BA2 . "Cyanide Bound Chlorin Substituted Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 59 no PDB 3HC9 . "Ferric Horse Heart Myoglobin; H64v Mutant" . . . . . 100.00 153 99.35 99.35 2.29e-102 . . . . 17116 1 60 no PDB 3HEN . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" . . . . . 100.00 153 98.69 98.69 2.62e-101 . . . . 17116 1 61 no PDB 3HEO . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" . . . . . 100.00 153 98.69 98.69 2.62e-101 . . . . 17116 1 62 no PDB 3HEP . "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" . . . . . 100.00 153 99.35 99.35 2.29e-102 . . . . 17116 1 63 no PDB 3LR7 . "Ferric Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 64 no PDB 3LR9 . "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 65 no PDB 3RJ6 . "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" . . . . . 100.00 153 98.04 100.00 6.47e-102 . . . . 17116 1 66 no PDB 3RJN . "Horse Heart Myoglobin: D44kD60K MUTANT WITH ZINC (II) - Deuteroporphyrin Dimethyl Ester" . . . . . 100.00 153 98.69 98.69 1.25e-101 . . . . 17116 1 67 no PDB 3V2V . "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 68 no PDB 3V2Z . "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 69 no PDB 3VAU . "Myoglobin Nitrite Structure: Nitriheme Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 70 no PDB 3VM9 . "Dimeric Horse Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 71 no PDB 3WFT . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(ii) Tetradehydrocorrin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 72 no PDB 3WFU . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(i) Tetradehydrocorrin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 73 no PDB 3WI8 . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Manganese Porphycene" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1 74 no PDB 3WYO . "Heterodimeric Myoglobin Formed By Domain Swapping" . . . . . 100.00 153 98.69 99.35 2.59e-102 . . . . 17116 1 75 no PDB 4DC7 . "Crystal Structure Of Myoglobin Exposed To Excessive Sonicc Imaging Laser Dose." . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 76 no PDB 4DC8 . "Crystal Structure Of Myoglobin Unexposed To Excessive Sonicc Imaging Laser Dose." . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 77 no PDB 5CMV . "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 78 no PDB 5CN4 . "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 79 no PDB 5CN5 . "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 80 no PDB 5CN6 . "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 81 no PDB 5CN7 . "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 82 no PDB 5CN8 . "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 83 no PDB 5CN9 . "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 84 no PDB 5CNB . "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 85 no PDB 5CNC . "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 86 no PDB 5CND . "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 87 no PDB 5CNE . "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 88 no PDB 5CNF . "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 89 no PDB 5CNG . "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 90 no PDB 5D5R . "Horse-heart Myoglobin - Deoxy State" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1 91 no REF NP_001157488 . "myoglobin [Equus caballus]" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1 92 no REF XP_008542050 . "PREDICTED: myoglobin [Equus przewalskii]" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1 93 no SP P68082 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1 94 no SP P68083 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 17116 1 2 . LEU . 17116 1 3 . SER . 17116 1 4 . ASP . 17116 1 5 . GLY . 17116 1 6 . GLU . 17116 1 7 . TRP . 17116 1 8 . GLN . 17116 1 9 . GLN . 17116 1 10 . VAL . 17116 1 11 . LEU . 17116 1 12 . ASN . 17116 1 13 . VAL . 17116 1 14 . TRP . 17116 1 15 . GLY . 17116 1 16 . LYS . 17116 1 17 . VAL . 17116 1 18 . GLU . 17116 1 19 . ALA . 17116 1 20 . ASP . 17116 1 21 . ILE . 17116 1 22 . ALA . 17116 1 23 . GLY . 17116 1 24 . HIS . 17116 1 25 . GLY . 17116 1 26 . GLN . 17116 1 27 . GLU . 17116 1 28 . VAL . 17116 1 29 . LEU . 17116 1 30 . ILE . 17116 1 31 . ARG . 17116 1 32 . LEU . 17116 1 33 . PHE . 17116 1 34 . THR . 17116 1 35 . GLY . 17116 1 36 . HIS . 17116 1 37 . PRO . 17116 1 38 . GLU . 17116 1 39 . THR . 17116 1 40 . LEU . 17116 1 41 . GLU . 17116 1 42 . LYS . 17116 1 43 . PHE . 17116 1 44 . ASP . 17116 1 45 . LYS . 17116 1 46 . PHE . 17116 1 47 . LYS . 17116 1 48 . HIS . 17116 1 49 . LEU . 17116 1 50 . LYS . 17116 1 51 . THR . 17116 1 52 . GLU . 17116 1 53 . ALA . 17116 1 54 . GLU . 17116 1 55 . MET . 17116 1 56 . LYS . 17116 1 57 . ALA . 17116 1 58 . SER . 17116 1 59 . GLU . 17116 1 60 . ASP . 17116 1 61 . LEU . 17116 1 62 . LYS . 17116 1 63 . LYS . 17116 1 64 . HIS . 17116 1 65 . GLY . 17116 1 66 . THR . 17116 1 67 . VAL . 17116 1 68 . VAL . 17116 1 69 . LEU . 17116 1 70 . THR . 17116 1 71 . ALA . 17116 1 72 . LEU . 17116 1 73 . GLY . 17116 1 74 . GLY . 17116 1 75 . ILE . 17116 1 76 . LEU . 17116 1 77 . LYS . 17116 1 78 . LYS . 17116 1 79 . LYS . 17116 1 80 . GLY . 17116 1 81 . HIS . 17116 1 82 . HIS . 17116 1 83 . GLU . 17116 1 84 . ALA . 17116 1 85 . GLU . 17116 1 86 . LEU . 17116 1 87 . LYS . 17116 1 88 . PRO . 17116 1 89 . LEU . 17116 1 90 . ALA . 17116 1 91 . GLN . 17116 1 92 . SER . 17116 1 93 . HIS . 17116 1 94 . ALA . 17116 1 95 . THR . 17116 1 96 . LYS . 17116 1 97 . HIS . 17116 1 98 . LYS . 17116 1 99 . ILE . 17116 1 100 . PRO . 17116 1 101 . ILE . 17116 1 102 . LYS . 17116 1 103 . TYR . 17116 1 104 . LEU . 17116 1 105 . GLU . 17116 1 106 . PHE . 17116 1 107 . ILE . 17116 1 108 . SER . 17116 1 109 . ASP . 17116 1 110 . ALA . 17116 1 111 . ILE . 17116 1 112 . ILE . 17116 1 113 . HIS . 17116 1 114 . VAL . 17116 1 115 . LEU . 17116 1 116 . HIS . 17116 1 117 . SER . 17116 1 118 . LYS . 17116 1 119 . HIS . 17116 1 120 . PRO . 17116 1 121 . GLY . 17116 1 122 . ASP . 17116 1 123 . PHE . 17116 1 124 . GLY . 17116 1 125 . ALA . 17116 1 126 . ASP . 17116 1 127 . ALA . 17116 1 128 . GLN . 17116 1 129 . GLY . 17116 1 130 . ALA . 17116 1 131 . MET . 17116 1 132 . THR . 17116 1 133 . LYS . 17116 1 134 . ALA . 17116 1 135 . LEU . 17116 1 136 . GLU . 17116 1 137 . LEU . 17116 1 138 . PHE . 17116 1 139 . ARG . 17116 1 140 . ASN . 17116 1 141 . ASP . 17116 1 142 . ILE . 17116 1 143 . ALA . 17116 1 144 . ALA . 17116 1 145 . LYS . 17116 1 146 . TYR . 17116 1 147 . LYS . 17116 1 148 . GLU . 17116 1 149 . LEU . 17116 1 150 . GLY . 17116 1 151 . PHE . 17116 1 152 . GLN . 17116 1 153 . GLY . 17116 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17116 1 . LEU 2 2 17116 1 . SER 3 3 17116 1 . ASP 4 4 17116 1 . GLY 5 5 17116 1 . GLU 6 6 17116 1 . TRP 7 7 17116 1 . GLN 8 8 17116 1 . GLN 9 9 17116 1 . VAL 10 10 17116 1 . LEU 11 11 17116 1 . ASN 12 12 17116 1 . VAL 13 13 17116 1 . TRP 14 14 17116 1 . GLY 15 15 17116 1 . LYS 16 16 17116 1 . VAL 17 17 17116 1 . GLU 18 18 17116 1 . ALA 19 19 17116 1 . ASP 20 20 17116 1 . ILE 21 21 17116 1 . ALA 22 22 17116 1 . GLY 23 23 17116 1 . HIS 24 24 17116 1 . GLY 25 25 17116 1 . GLN 26 26 17116 1 . GLU 27 27 17116 1 . VAL 28 28 17116 1 . LEU 29 29 17116 1 . ILE 30 30 17116 1 . ARG 31 31 17116 1 . LEU 32 32 17116 1 . PHE 33 33 17116 1 . THR 34 34 17116 1 . GLY 35 35 17116 1 . HIS 36 36 17116 1 . PRO 37 37 17116 1 . GLU 38 38 17116 1 . THR 39 39 17116 1 . LEU 40 40 17116 1 . GLU 41 41 17116 1 . LYS 42 42 17116 1 . PHE 43 43 17116 1 . ASP 44 44 17116 1 . LYS 45 45 17116 1 . PHE 46 46 17116 1 . LYS 47 47 17116 1 . HIS 48 48 17116 1 . LEU 49 49 17116 1 . LYS 50 50 17116 1 . THR 51 51 17116 1 . GLU 52 52 17116 1 . ALA 53 53 17116 1 . GLU 54 54 17116 1 . MET 55 55 17116 1 . LYS 56 56 17116 1 . ALA 57 57 17116 1 . SER 58 58 17116 1 . GLU 59 59 17116 1 . ASP 60 60 17116 1 . LEU 61 61 17116 1 . LYS 62 62 17116 1 . LYS 63 63 17116 1 . HIS 64 64 17116 1 . GLY 65 65 17116 1 . THR 66 66 17116 1 . VAL 67 67 17116 1 . VAL 68 68 17116 1 . LEU 69 69 17116 1 . THR 70 70 17116 1 . ALA 71 71 17116 1 . LEU 72 72 17116 1 . GLY 73 73 17116 1 . GLY 74 74 17116 1 . ILE 75 75 17116 1 . LEU 76 76 17116 1 . LYS 77 77 17116 1 . LYS 78 78 17116 1 . LYS 79 79 17116 1 . GLY 80 80 17116 1 . HIS 81 81 17116 1 . HIS 82 82 17116 1 . GLU 83 83 17116 1 . ALA 84 84 17116 1 . GLU 85 85 17116 1 . LEU 86 86 17116 1 . LYS 87 87 17116 1 . PRO 88 88 17116 1 . LEU 89 89 17116 1 . ALA 90 90 17116 1 . GLN 91 91 17116 1 . SER 92 92 17116 1 . HIS 93 93 17116 1 . ALA 94 94 17116 1 . THR 95 95 17116 1 . LYS 96 96 17116 1 . HIS 97 97 17116 1 . LYS 98 98 17116 1 . ILE 99 99 17116 1 . PRO 100 100 17116 1 . ILE 101 101 17116 1 . LYS 102 102 17116 1 . TYR 103 103 17116 1 . LEU 104 104 17116 1 . GLU 105 105 17116 1 . PHE 106 106 17116 1 . ILE 107 107 17116 1 . SER 108 108 17116 1 . ASP 109 109 17116 1 . ALA 110 110 17116 1 . ILE 111 111 17116 1 . ILE 112 112 17116 1 . HIS 113 113 17116 1 . VAL 114 114 17116 1 . LEU 115 115 17116 1 . HIS 116 116 17116 1 . SER 117 117 17116 1 . LYS 118 118 17116 1 . HIS 119 119 17116 1 . PRO 120 120 17116 1 . GLY 121 121 17116 1 . ASP 122 122 17116 1 . PHE 123 123 17116 1 . GLY 124 124 17116 1 . ALA 125 125 17116 1 . ASP 126 126 17116 1 . ALA 127 127 17116 1 . GLN 128 128 17116 1 . GLY 129 129 17116 1 . ALA 130 130 17116 1 . MET 131 131 17116 1 . THR 132 132 17116 1 . LYS 133 133 17116 1 . ALA 134 134 17116 1 . LEU 135 135 17116 1 . GLU 136 136 17116 1 . LEU 137 137 17116 1 . PHE 138 138 17116 1 . ARG 139 139 17116 1 . ASN 140 140 17116 1 . ASP 141 141 17116 1 . ILE 142 142 17116 1 . ALA 143 143 17116 1 . ALA 144 144 17116 1 . LYS 145 145 17116 1 . TYR 146 146 17116 1 . LYS 147 147 17116 1 . GLU 148 148 17116 1 . LEU 149 149 17116 1 . GLY 150 150 17116 1 . PHE 151 151 17116 1 . GLN 152 152 17116 1 . GLY 153 153 17116 1 stop_ save_ save_OPY _Entity.Sf_category entity _Entity.Sf_framecode OPY _Entity.Entry_ID 17116 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name OPY _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID OPY _Entity.Nonpolymer_comp_label $chem_comp_OPY _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . OPY . 17116 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17116 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $myoglobin . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 17116 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17116 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $myoglobin . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Sigma Chemical Co. (lyophilized, salt-free power)' . . 17116 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OPY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OPY _Chem_comp.Entry_ID 17116 _Chem_comp.ID OPY _Chem_comp.Provenance . _Chem_comp.Name (3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code OPY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2010-05-17 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OPY _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms GSK237826A _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H19 N3 O' _Chem_comp.Formula_weight 185.267 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3N0T _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 12:22:58 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CCN(CC1)C(=O)C(CCN)N SMILES 'OpenEye OEToolkits' 1.7.0 17116 OPY C1CCN(CC1)C(=O)[C@H](CCN)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17116 OPY InChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1 InChI InChI 1.03 17116 OPY NCC[C@H](N)C(=O)N1CCCCC1 SMILES_CANONICAL CACTVS 3.370 17116 OPY NCC[CH](N)C(=O)N1CCCCC1 SMILES CACTVS 3.370 17116 OPY O=C(N1CCCCC1)C(N)CCN SMILES ACDLabs 12.01 17116 OPY RKBKYSFKXFKBBM-QMMMGPOBSA-N InChIKey InChI 1.03 17116 OPY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2,4-bis(azanyl)-1-piperidin-1-yl-butan-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17116 OPY (2S)-2,4-diamino-1-(piperidin-1-yl)butan-1-one 'SYSTEMATIC NAME' ACDLabs 12.01 17116 OPY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . -18.219 . 32.723 . -17.687 . -0.031 1.028 0.079 1 . 17116 OPY N . N . . N . . N 0 . . . . no no . . . . -16.366 . 33.142 . -19.209 . 1.964 1.649 -1.162 2 . 17116 OPY O . O . . O . . N 0 . . . . no no . . . . -18.815 . 33.492 . -18.438 . -0.121 2.196 0.395 3 . 17116 OPY CA . CA . . C . . S 0 . . . . no no . . . . -16.727 . 32.482 . -17.942 . 1.226 0.520 -0.580 4 . 17116 OPY CB . CB . . C . . N 0 . . . . no no . . . . -15.876 . 33.062 . -16.804 . 2.101 -0.179 0.463 5 . 17116 OPY NAA . NAA . . N . . N 0 . . . . no no . . . . -15.309 . 35.069 . -15.496 . 4.156 -1.473 0.774 6 . 17116 OPY CAD . CAD . . C . . N 0 . . . . no no . . . . -16.262 . 34.517 . -16.465 . 3.316 -0.802 -0.227 7 . 17116 OPY CAE . CAE . . C . . N 0 . . . . no no . . . . -20.438 . 30.338 . -14.987 . -3.454 -1.229 -0.166 8 . 17116 OPY CAF . CAF . . C . . N 0 . . . . no no . . . . -21.161 . 31.182 . -16.015 . -3.481 0.279 0.095 9 . 17116 OPY CAG . CAG . . C . . N 0 . . . . no no . . . . -19.076 . 29.906 . -15.545 . -2.172 -1.596 -0.916 10 . 17116 OPY CAI . CAI . . C . . N 0 . . . . no no . . . . -20.335 . 32.383 . -16.497 . -2.282 0.663 0.969 11 . 17116 OPY CAJ . CAJ . . C . . N 0 . . . . no no . . . . -18.197 . 31.133 . -15.796 . -0.959 -1.233 -0.054 12 . 17116 OPY NAM . NAM . . N . . N 0 . . . . no no . . . . -18.889 . 32.088 . -16.703 . -1.053 0.184 0.322 13 . 17116 OPY HN . HN . . H . . N 0 . . . . no no . . . . -15.394 . 32.997 . -19.396 . 2.219 2.319 -0.452 14 . 17116 OPY HNA . HNA . . H . . N 0 . . . . no no . . . . -16.910 . 32.754 . -19.953 . 2.778 1.328 -1.665 15 . 17116 OPY HA . HA . . H . . N 0 . . . . no no . . . . -16.536 . 31.400 . -17.995 . 0.963 -0.187 -1.367 16 . 17116 OPY HB . HB . . H . . N 0 . . . . no no . . . . -16.024 . 32.443 . -15.907 . 2.437 0.549 1.202 17 . 17116 OPY HBA . HBA . . H . . N 0 . . . . no no . . . . -14.820 . 33.044 . -17.113 . 1.524 -0.959 0.958 18 . 17116 OPY HNAA . HNAA . . H . . N 0 . . . . no no . . . . -15.562 . 36.012 . -15.279 . 3.626 -2.158 1.291 19 . 17116 OPY HNAB . HNAB . . H . . N 0 . . . . no no . . . . -15.326 . 34.519 . -14.661 . 4.966 -1.893 0.343 20 . 17116 OPY HAD . HAD . . H . . N 0 . . . . no no . . . . -16.242 . 35.123 . -17.383 . 2.980 -1.530 -0.966 21 . 17116 OPY HADA . HADA . . H . . N 0 . . . . no no . . . . -17.274 . 34.535 . -16.033 . 3.894 -0.022 -0.722 22 . 17116 OPY HAE . HAE . . H . . N 0 . . . . no no . . . . -20.288 . 30.926 . -14.070 . -3.484 -1.762 0.784 23 . 17116 OPY HAEA . HAEA . . H . . N 0 . . . . no no . . . . -21.039 . 29.446 . -14.757 . -4.320 -1.509 -0.767 24 . 17116 OPY HAF . HAF . . H . . N 0 . . . . no no . . . . -21.387 . 30.548 . -16.885 . -3.426 0.813 -0.853 25 . 17116 OPY HAFA . HAFA . . H . . N 0 . . . . no no . . . . -22.088 . 31.561 . -15.560 . -4.405 0.543 0.609 26 . 17116 OPY HAG . HAG . . H . . N 0 . . . . no no . . . . -18.579 . 29.246 . -14.819 . -2.165 -2.666 -1.122 27 . 17116 OPY HAGA . HAGA . . H . . N 0 . . . . no no . . . . -19.226 . 29.367 . -16.492 . -2.130 -1.044 -1.855 28 . 17116 OPY HAI . HAI . . H . . N 0 . . . . no no . . . . -20.752 . 32.717 . -17.458 . -2.240 1.747 1.075 29 . 17116 OPY HAIA . HAIA . . H . . N 0 . . . . no no . . . . -20.414 . 33.175 . -15.737 . -2.384 0.203 1.951 30 . 17116 OPY HAJ . HAJ . . H . . N 0 . . . . no no . . . . -17.989 . 31.631 . -14.837 . -0.951 -1.850 0.844 31 . 17116 OPY HAJA . HAJA . . H . . N 0 . . . . no no . . . . -17.253 . 30.812 . -16.261 . -0.044 -1.402 -0.621 32 . 17116 OPY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O C no N 1 . 17116 OPY 2 . SING CA C no N 2 . 17116 OPY 3 . SING C NAM no N 3 . 17116 OPY 4 . SING N CA no N 4 . 17116 OPY 5 . SING N HN no N 5 . 17116 OPY 6 . SING N HNA no N 6 . 17116 OPY 7 . SING CA CB no N 7 . 17116 OPY 8 . SING CA HA no N 8 . 17116 OPY 9 . SING CB CAD no N 9 . 17116 OPY 10 . SING CB HB no N 10 . 17116 OPY 11 . SING CB HBA no N 11 . 17116 OPY 12 . SING CAD NAA no N 12 . 17116 OPY 13 . SING NAA HNAA no N 13 . 17116 OPY 14 . SING NAA HNAB no N 14 . 17116 OPY 15 . SING CAD HAD no N 15 . 17116 OPY 16 . SING CAD HADA no N 16 . 17116 OPY 17 . SING CAF CAE no N 17 . 17116 OPY 18 . SING CAG CAE no N 18 . 17116 OPY 19 . SING CAE HAE no N 19 . 17116 OPY 20 . SING CAE HAEA no N 20 . 17116 OPY 21 . SING CAI CAF no N 21 . 17116 OPY 22 . SING CAF HAF no N 22 . 17116 OPY 23 . SING CAF HAFA no N 23 . 17116 OPY 24 . SING CAJ CAG no N 24 . 17116 OPY 25 . SING CAG HAG no N 25 . 17116 OPY 26 . SING CAG HAGA no N 26 . 17116 OPY 27 . SING NAM CAI no N 27 . 17116 OPY 28 . SING CAI HAI no N 28 . 17116 OPY 29 . SING CAI HAIA no N 29 . 17116 OPY 30 . SING NAM CAJ no N 30 . 17116 OPY 31 . SING CAJ HAJ no N 31 . 17116 OPY 32 . SING CAJ HAJA no N 32 . 17116 OPY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17116 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 myoglobin 'natural abundance' . . 1 $myoglobin . . 7 . . mM . . . . 17116 1 2 pyridine 'natural abundance' . . 2 $OPY . . 0.208 . . M . . . . 17116 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17116 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17116 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 17116 1 pressure ambient . atm 17116 1 temperature 308 . K 17116 1 stop_ save_ ############################ # Computer software used # ############################ save_software _Software.Sf_category software _Software.Sf_framecode software _Software.Entry_ID 17116 _Software.ID 1 _Software.Name software _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID na . . 17116 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID na 17116 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17116 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17116 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AM . 500 . . . 17116 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17116 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D EXSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17116 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17116 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '2D EXSY' 1 $sample_1 isotropic 17116 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . k-1 154 . . . s-1 . . . . . 17116 1 2 1 . 1 1 . . . . . . kAB 182 . . . s-1 . . . . . 17116 1 3 1 . 1 1 . . . . . . kBA 154 . . . s-1 . . . . . 17116 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17116 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D EXSY' 1 $sample_1 isotropic 17116 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 5.68 . M-1 17116 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 myoglobin 1 $myoglobin 17116 1 1 1 2 OPY 2 $OPY 17116 1 stop_ save_