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- PDB-1ag7: CONOTOXIN GS, NMR, 20 STRUCTURES -

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Basic information

Entry
Database: PDB / ID: 1ag7
TitleCONOTOXIN GS, NMR, 20 STRUCTURES
ComponentsCONOTOXIN GS
KeywordsNEUROTOXIN / MU-CONOTOXIN / SODIUM CHANNEL BLOCKER / CYSTINE KNOT MOTIF
Function / homologyConotoxin TVIIAGS / Conotoxin TVIIA/GS family / sodium channel inhibitor activity / toxin activity / extracellular region / Mu-conotoxin GS
Function and homology information
Biological speciesConus geographus (geography cone)
MethodSOLUTION NMR / simulated annealing
AuthorsHill, J.M. / Alewood, P.F. / Craik, D.J.
Citation
Journal: Structure / Year: 1997
Title: Solution structure of the sodium channel antagonist conotoxin GS: a new molecular caliper for probing sodium channel geometry.
Authors: Hill, J.M. / Alewood, P.F. / Craik, D.J.
#1: Journal: Biochemistry / Year: 1988
Title: A Novel Sodium Channel Inhibitor from Conus Geographus: Purification, Structure, and Pharmacological Properties
Authors: Yanagawa, Y. / Abe, T. / Satake, M. / Odani, S. / Suzuki, J. / Ishikawa, K.
History
DepositionApr 3, 1997Processing site: BNL
Revision 1.0Apr 8, 1998Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 16, 2022Group: Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: CONOTOXIN GS


Theoretical massNumber of molelcules
Total (without water)3,6301
Polymers3,6301
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 50LOWEST ENERGIES AND LEAST NUMBER OF RESTRAINT VIOLATIONS
Representative

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Components

#1: Protein/peptide CONOTOXIN GS


Mass: 3630.154 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Conus geographus (geography cone) / References: UniProt: P15472

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111DQF-COSY
121E-COSY
131TOCSY
141NOESY
1511H-13C HMQC

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Sample preparation

Sample conditionspH: 2.9 / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker ARX 500 / Manufacturer: Bruker / Model: ARX 500 / Field strength: 500 MHz

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Processing

Software
NameVersionClassification
X-PLOR3.1model building
X-PLOR3.1refinement
X-PLOR3.1phasing
NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLORstructure solution
RefinementMethod: simulated annealing / Software ordinal: 1
Details: 50 INITIAL STRUCTURES WERE CALCULATED USING A SIMULATED ANNEALING PROTOCOL WITHIN THE PROGRAM X-PLOR. THESE STRUCTURES WERE THEN ENERGY MINIMIZED USING 1000 CYCLES OF CONJUGATE GRADIENT ...Details: 50 INITIAL STRUCTURES WERE CALCULATED USING A SIMULATED ANNEALING PROTOCOL WITHIN THE PROGRAM X-PLOR. THESE STRUCTURES WERE THEN ENERGY MINIMIZED USING 1000 CYCLES OF CONJUGATE GRADIENT MINIMIZATION WITH A REFINED FORCEFIELD BASED ON THE PROGRAM CHARMM [BROOKS ET AL. (1983) J. COMPUT. CHEM., 4, 187-217].
NMR ensembleConformer selection criteria: LOWEST ENERGIES AND LEAST NUMBER OF RESTRAINT VIOLATIONS
Conformers calculated total number: 50 / Conformers submitted total number: 20

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