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- PDB-1xga: ALPHA CONOTOXIN GI: 2-7;3-13 (NATIVE) DISULFIDE BOND ISOMER, NMR,... -

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Basic information

Entry
Database: PDB / ID: 1xga
TitleALPHA CONOTOXIN GI: 2-7;3-13 (NATIVE) DISULFIDE BOND ISOMER, NMR, 35 STRUCTURES
ComponentsALPHA-CONOTOXIN GI
KeywordsTOXIN / ALPHA-CONOTOXIN / NICOTINIC ACETYLCHOLINE RECEPTOR / DISULFIDE BOND ISOMERS
Function / homologyConotoxin, alpha-type / Alpha conotoxin precursor / Conotoxin, alpha-type, conserved site / Alpha-conotoxin family signature. / host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / toxin activity / extracellular region / Alpha-conotoxin GI
Function and homology information
Biological speciesConus geographus (geography cone)
MethodSOLUTION NMR / simulated annealing
AuthorsGehrmann, J. / Alewood, P.F. / Craik, D.J.
CitationJournal: J.Mol.Biol. / Year: 1998
Title: Structure determination of the three disulfide bond isomers of alpha-conotoxin GI: a model for the role of disulfide bonds in structural stability.
Authors: Gehrmann, J. / Alewood, P.F. / Craik, D.J.
History
DepositionJan 18, 1998Processing site: BNL
Revision 1.0Feb 16, 1999Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3May 25, 2016Group: Source and taxonomy
Revision 1.4Jun 5, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / struct_conn / struct_site
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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: ALPHA-CONOTOXIN GI


Theoretical massNumber of molelcules
Total (without water)1,4431
Polymers1,4431
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)35 / 50LOWEST ENERGY STRUCTURES
Representative

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Components

#1: Protein/peptide ALPHA-CONOTOXIN GI / GI(2-7 / 3-13)


Mass: 1442.647 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: SYNTHESISED BY SOLID PHASE PEPTIDE CHEMISTRY, USING SELECTIVE DISULFIDE BOND FORMATION
Source: (synth.) Conus geographus (geography cone) / References: UniProt: P01519

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY
121NOESY
131DQF-COSY
141HMQC
NMR detailsText: THE STRUCTURE WAS DETERMINED USING 300MS NOESY EXPERIMENTS ON A 5MM SAMPLE OF GI(2-7;3-13).

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Sample preparation

DetailsContents: H2O/D2O
Sample conditionsIonic strength: 0 / pH: 3.5 / Pressure: 1 atm / Temperature: 278 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker ARX500 / Manufacturer: Bruker / Model: ARX500 / 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
FELIX, X-PLORX-PLORstructure solution
RefinementMethod: simulated annealing / Software ordinal: 1
NMR ensembleConformer selection criteria: LOWEST ENERGY STRUCTURES / Conformers calculated total number: 50 / Conformers submitted total number: 35

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