data_15130 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CA Chemical Shift Assignments for alpha-bungarotoxin (pH6.0) ; _BMRB_accession_number 15130 _BMRB_flat_file_name bmr15130.str _Entry_type original _Submission_date 2007-02-09 _Accession_date 2007-02-09 _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 Venditti Vincenzo . . 2 Bernini Andrea . . 3 'De Simone' Alfonso . . 4 Spiga Ottavia . . 5 Prischi Filippo . . 6 Niccolai Neri . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 78 "13C chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-02 update BMRB 'complete entry citation' 2007-03-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'MMD and NMR studies of alpha-bungarotoxin surface accessibility' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17336923 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Venditti Vincenzo . . 2 Bernini Andrea . . 3 'De Simone' Alfonso . . 4 Spiga Ottavia . . 5 Prischi Filippo . . 6 Niccolai Neri . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 356 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 114 _Page_last 117 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name alpha-BTX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-BTX $alpha-BTX 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_alpha-BTX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-BTX _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; IVCHTTATSPISAVTCPPGE NLCYRKMWCDAFCSSRGKVV ELGCAATCPSKKPYEEVTCC STDKCNPHPKQRPG ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 VAL 3 CYS 4 HIS 5 THR 6 THR 7 ALA 8 THR 9 SER 10 PRO 11 ILE 12 SER 13 ALA 14 VAL 15 THR 16 CYS 17 PRO 18 PRO 19 GLY 20 GLU 21 ASN 22 LEU 23 CYS 24 TYR 25 ARG 26 LYS 27 MET 28 TRP 29 CYS 30 ASP 31 ALA 32 PHE 33 CYS 34 SER 35 SER 36 ARG 37 GLY 38 LYS 39 VAL 40 VAL 41 GLU 42 LEU 43 GLY 44 CYS 45 ALA 46 ALA 47 THR 48 CYS 49 PRO 50 SER 51 LYS 52 LYS 53 PRO 54 TYR 55 GLU 56 GLU 57 VAL 58 THR 59 CYS 60 CYS 61 SER 62 THR 63 ASP 64 LYS 65 CYS 66 ASN 67 PRO 68 HIS 69 PRO 70 LYS 71 GLN 72 ARG 73 PRO 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 4195 alpha-Bungarotoxin 100.00 74 100.00 100.00 2.01e-45 PDB 1ABT "Nmr Solution Structure Of An Alpha-Bungarotoxin(Slash) Nicotinic Receptor Peptide Complex" 100.00 74 100.00 100.00 2.01e-45 PDB 1BXP "Solution Nmr Structure Of The Complex Of Alpha-Bungarotoxin With A Library Derived Peptide, 20 Structures" 100.00 74 100.00 100.00 2.01e-45 PDB 1HAA "A Beta-Hairpin Structure In A 13-Mer Peptide That Binds A-Bungarotoxin With High Affinity And Neutralizes Its Toxicity" 100.00 74 100.00 100.00 2.01e-45 PDB 1HAJ "A Beta-hairpin Structure In A 13-mer Peptide That Binds A-bungarotoxin With High Affinity And Neutralizes Its Toxicity" 100.00 74 100.00 100.00 2.01e-45 PDB 1HC9 "A-Bungarotoxin Complexed With High Affinity Peptide" 100.00 74 100.00 100.00 2.01e-45 PDB 1HOY "Nmr Structure Of The Complex Between A-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor" 98.65 74 100.00 100.00 1.38e-44 PDB 1IDG "The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide" 100.00 74 100.00 100.00 2.01e-45 PDB 1IDH "The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide" 100.00 74 100.00 100.00 2.01e-45 PDB 1IDI "The Nmr Solution Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1IDL "The Nmr Solution Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1IK8 "Nmr Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1IKC "Nmr Structure Of Alpha-Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1JBD "Nmr Structure Of The Complex Between Alpha-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor" 100.00 74 100.00 100.00 2.01e-45 PDB 1KC4 "Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence O" 100.00 74 100.00 100.00 2.01e-45 PDB 1KFH "Solution Structure Of Alpha-Bungarotoxin By Nmr Spectroscopy" 100.00 74 100.00 100.00 2.01e-45 PDB 1KL8 "Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence O" 100.00 74 100.00 100.00 2.01e-45 PDB 1L4W "Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1LJZ "Nmr Structure Of An Achr-peptide (torpedo Californica, Alpha-subunit Residues 182-202) In Complex With Alpha-bungarotoxin" 100.00 74 100.00 100.00 2.01e-45 PDB 1RGJ "Nmr Structure Of The Complex Between Alpha-Bungarotoxin And Mimotope Of The Nicotinic Acetilcholine Receptor With Enhanced Acti" 100.00 74 100.00 100.00 2.01e-45 PDB 2BTX "Solution Nmr Structure Of The Complex Of Alpha-Bungarotoxin With A Library Derived Peptide, Nmr, Minimized Average Structure" 100.00 74 100.00 100.00 2.01e-45 PDB 2QC1 "Crystal Structure Of The Extracellular Domain Of The Nicotinic Acetylcholine Receptor 1 Subunit Bound To Alpha-Bungarotoxin At " 100.00 74 98.65 98.65 8.66e-45 PDB 4HQP "Alpha7 Nicotinic Receptor Chimera And Its Complex With Alpha Bungarotoxin" 98.65 73 98.63 98.63 6.59e-44 PDB 4UY2 "Crystal Structure Of The Complex Of The Extracellular Domain Of Human Alpha9 Nachr With Alpha-bungarotoxin." 100.00 74 98.65 98.65 8.66e-45 EMBL CAA63045 "alpha-bungarotoxin [Bungarus multicinctus]" 100.00 74 100.00 100.00 2.01e-45 EMBL CAB50692 "snake venom [Bungarus multicinctus]" 100.00 95 98.65 98.65 1.63e-45 EMBL CAB51841 "alpha-bungarotoxin (V31) [Bungarus multicinctus]" 100.00 95 98.65 98.65 1.57e-45 EMBL CAB51842 "alpha-bungarotoxin (A31) [Bungarus multicinctus]" 100.00 95 100.00 100.00 5.02e-46 EMBL CAB51843 "alpha-bungarotoxin (V31) [Bungarus multicinctus]" 100.00 95 98.65 98.65 1.57e-45 GB AAC83981 "alpha-bungarotoxin precursor [Bungarus multicinctus]" 100.00 95 100.00 100.00 5.02e-46 GB AAC83982 "alpha-bungarotoxin [Bungarus multicinctus]" 100.00 74 98.65 100.00 6.05e-45 GB AAC83983 "alpha-bungarotoxin isoform R2 [Bungarus multicinctus]" 100.00 74 98.65 100.00 6.05e-45 GB AAC83984 "alpha-bungarotoxin isoform R3 [Bungarus multicinctus]" 100.00 74 98.65 100.00 6.05e-45 GB AAC83985 "alpha-bungarotoxin isoform R4 [Bungarus multicinctus]" 100.00 74 97.30 100.00 3.38e-44 SP P60615 "RecName: Full=Alpha-bungarotoxin isoform A31; Short=Alpha-BTX A31; Short=Alpha-Bgt(A31); Short=BGTX A31; AltName: Full=Long neu" 100.00 95 100.00 100.00 5.02e-46 SP P60616 "RecName: Full=Alpha-bungarotoxin isoform V31; Short=Alpha-BTX V31; Short=Alpha-Bgt(V31); Short=BGTX V31; AltName: Full=Long neu" 100.00 95 98.65 98.65 1.57e-45 SP Q7T3J2 "RecName: Full=Alpha-elapitoxin-Bm2a; Short=Alpha-EPTX-Bm2a; AltName: Full=Alpha-bungarotoxin, isoform A31; Flags: Precursor" 100.00 95 100.00 100.00 5.02e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-BTX . . . . . . 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 $alpha-BTX 'obtained from a vendor' . . . . . 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 $alpha-BTX 1.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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-13C_HSQC-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-TOCSY' _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 pH 6.0 . pH pressure 1 . atm temperature 303 . K 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 TSP C 13 'methyl carbons' ppm 0 internal direct . . . 1 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC-TOCSY' 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 alpha-BTX _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 ILE HA H 4.196 0.02 1 2 1 1 ILE CA C 65.733 0.02 1 3 2 2 VAL HA H 4.997 0.02 1 4 2 2 VAL CA C 60.347 0.02 1 5 3 3 CYS HA H 5.070 0.02 1 6 3 3 CYS CA C 51.712 0.02 1 7 4 4 HIS HA H 5.176 0.02 1 8 4 4 HIS CA C 52.996 0.02 1 9 5 5 THR HA H 5.193 0.02 1 10 5 5 THR CA C 58.268 0.02 1 11 6 6 THR HA H 4.417 0.02 1 12 6 6 THR CA C 56.186 0.02 1 13 7 7 ALA HA H 4.339 0.02 1 14 7 7 ALA CA C 54.134 0.02 1 15 8 8 THR HA H 4.513 0.02 1 16 8 8 THR CA C 58.982 0.02 1 17 9 9 SER HA H 4.607 0.02 1 18 9 9 SER CA C 54.371 0.02 1 19 10 10 PRO HA H 4.884 0.02 1 20 10 10 PRO CA C 63.282 0.02 1 21 11 11 ILE HA H 4.158 0.02 1 22 11 11 ILE CA C 63.760 0.02 1 23 12 12 SER HA H 4.929 0.02 1 24 12 12 SER CA C 57.139 0.02 1 25 13 13 ALA HA H 5.189 0.02 1 26 13 13 ALA CA C 50.516 0.02 1 27 14 14 VAL HA H 4.677 0.02 1 28 14 14 VAL CA C 58.810 0.02 1 29 15 15 THR HA H 4.462 0.02 1 30 15 15 THR CA C 63.526 0.02 1 31 16 16 CYS HA H 4.861 0.02 1 32 16 16 CYS CA C 53.344 0.02 1 33 17 17 PRO HA H 4.726 0.02 1 34 17 17 PRO CA C 62.220 0.02 1 35 18 18 PRO HA H 4.296 0.02 1 36 18 18 PRO CA C 64.235 0.02 1 37 19 19 GLY HA2 H 3.662 0.02 2 38 19 19 GLY HA3 H 4.287 0.02 2 39 19 19 GLY CA C 44.960 0.02 1 40 20 20 GLU HA H 4.254 0.02 1 41 20 20 GLU CA C 44.963 0.02 1 42 21 21 ASN HA H 4.985 0.02 1 43 21 21 ASN CA C 53.123 0.02 1 44 22 22 LEU HA H 5.013 0.02 1 45 22 22 LEU CA C 54.746 0.02 1 46 23 23 CYS HA H 5.979 0.02 1 47 23 23 CYS CA C 51.932 0.02 1 48 24 24 TYR HA H 6.005 0.02 1 49 24 24 TYR CA C 56.021 0.02 1 50 25 25 ARG HA H 5.244 0.02 1 51 25 25 ARG CA C 54.938 0.02 1 52 26 26 LYS HA H 5.864 0.02 1 53 26 26 LYS CA C 54.699 0.02 1 54 27 27 MET HA H 6.119 0.02 1 55 27 27 MET CA C 54.465 0.02 1 56 28 28 TRP HA H 5.257 0.02 1 57 28 28 TRP CA C 57.448 0.02 1 58 29 29 CYS HA H 5.120 0.02 1 59 29 29 CYS CA C 52.457 0.02 1 60 30 30 ASP HA H 4.895 0.02 1 61 30 30 ASP CA C 52.627 0.02 1 62 31 31 ALA HA H 4.055 0.02 1 63 31 31 ALA CA C 54.461 0.02 1 64 32 32 PHE HA H 4.852 0.02 1 65 32 32 PHE CA C 57.203 0.02 1 66 33 33 CYS HA H 4.132 0.02 1 67 33 33 CYS CA C 56.214 0.02 1 68 34 34 SER HA H 4.288 0.02 1 69 34 34 SER CA C 60.992 0.02 1 70 35 35 SER HA H 4.690 0.02 1 71 35 35 SER CA C 58.997 0.02 1 72 36 36 ARG HA H 4.590 0.02 1 73 36 36 ARG CA C 56.498 0.02 1 74 37 37 GLY HA2 H 3.936 0.02 2 75 37 37 GLY HA3 H 4.363 0.02 2 76 37 37 GLY CA C 44.050 0.02 1 77 38 38 LYS HA H 4.181 0.02 1 78 38 38 LYS CA C 59.855 0.02 1 79 39 39 VAL HA H 3.587 0.02 1 80 39 39 VAL CA C 62.992 0.02 1 81 40 40 VAL HA H 4.704 0.02 1 82 40 40 VAL CA C 60.744 0.02 1 83 41 41 GLU HA H 5.022 0.02 1 84 41 41 GLU CA C 53.913 0.02 1 85 42 42 LEU HA H 5.065 0.02 1 86 42 42 LEU CA C 57.752 0.02 1 87 43 43 GLY HA2 H 4.060 0.02 2 88 43 43 GLY HA3 H 4.310 0.02 2 89 43 43 GLY CA C 46.883 0.02 1 90 44 44 CYS HA H 5.624 0.02 1 91 44 44 CYS CA C 56.257 0.02 1 92 45 45 ALA HA H 4.565 0.02 1 93 45 45 ALA CA C 52.292 0.02 1 94 46 46 ALA HA H 4.864 0.02 1 95 46 46 ALA CA C 57.282 0.02 1 96 47 47 THR HA H 4.330 0.02 1 97 47 47 THR CA C 59.579 0.02 1 98 48 48 CYS HA H 4.552 0.02 1 99 48 48 CYS CA C 53.416 0.02 1 100 49 49 PRO HA H 4.092 0.02 1 101 49 49 PRO CA C 58.124 0.02 1 102 50 50 SER HA H 4.204 0.02 1 103 50 50 SER CA C 58.239 0.02 1 104 51 51 LYS HA H 4.417 0.02 1 105 51 51 LYS CA C 55.821 0.02 1 106 52 52 LYS HA H 4.500 0.02 1 107 52 52 LYS CA C 54.592 0.02 1 108 53 53 PRO HA H 4.204 0.02 1 109 53 53 PRO CA C 58.239 0.02 1 110 54 54 TYR HA H 4.671 0.02 1 111 54 54 TYR CA C 56.680 0.02 1 112 55 55 GLU HA H 5.090 0.02 1 113 55 55 GLU CA C 55.120 0.02 1 114 56 56 GLU HA H 4.776 0.02 1 115 56 56 GLU CA C 55.392 0.02 1 116 57 57 VAL HA H 5.375 0.02 1 117 57 57 VAL CA C 61.358 0.02 1 118 58 58 THR HA H 4.767 0.02 1 119 58 58 THR CA C 61.259 0.02 1 120 59 59 CYS HA H 5.650 0.02 1 121 59 59 CYS CA C 54.680 0.02 1 122 60 60 CYS HA H 5.136 0.02 1 123 60 60 CYS CA C 54.949 0.02 1 124 61 61 SER HA H 4.958 0.02 1 125 61 61 SER CA C 58.136 0.02 1 126 62 62 THR HA H 4.772 0.02 1 127 62 62 THR CA C 60.105 0.02 1 128 63 63 ASP HA H 4.819 0.02 1 129 63 63 ASP CA C 55.876 0.02 1 130 64 64 LYS HA H 3.202 0.02 1 131 64 64 LYS CA C 58.594 0.02 1 132 65 65 CYS HA H 4.564 0.02 1 133 65 65 CYS CA C 57.393 0.02 1 134 66 66 ASN HA H 4.969 0.02 1 135 66 66 ASN CA C 52.078 0.02 1 136 67 67 PRO HA H 3.674 0.02 1 137 67 67 PRO CA C 64.534 0.02 1 138 68 68 HIS HA H 4.103 0.02 1 139 68 68 HIS CA C 56.134 0.02 1 140 69 69 PRO HA H 4.338 0.02 1 141 69 69 PRO CA C 64.508 0.02 1 142 70 70 LYS HA H 4.410 0.02 1 143 70 70 LYS CA C 56.186 0.02 1 144 71 71 GLN HA H 4.258 0.02 1 145 71 71 GLN CA C 56.031 0.02 1 146 72 72 ARG HA H 4.623 0.02 1 147 72 72 ARG CA C 54.112 0.02 1 148 73 73 PRO HA H 4.458 0.02 1 149 73 73 PRO CA C 63.526 0.02 1 150 74 74 GLY HA2 H 3.770 0.02 2 151 74 74 GLY HA3 H 3.772 0.02 2 152 74 74 GLY CA C 46.185 0.02 1 stop_ save_