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- PDB-2btx: SOLUTION NMR STRUCTURE OF THE COMPLEX OF ALPHA-BUNGAROTOXIN WITH ... -

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Basic information

Entry
Database: PDB / ID: 2btx
TitleSOLUTION NMR STRUCTURE OF THE COMPLEX OF ALPHA-BUNGAROTOXIN WITH A LIBRARY DERIVED PEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE
Components
  • ALPHA-BUNGAROTOXIN
  • LIBRARY DERIVED PEPTIDE
KeywordsCOMPLEX (TOXIN/PEPTIDE) / COMPLEX (TOXIN-PEPTIDE) / ALPHA-BUNGAROTOXIN / LIBRARY PEPTIDE / COMPLEX (TOXIN-PEPTIDE) complex
Function / homology
Function and homology information


acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region
Similarity search - Function
Snake toxin and toxin-like protein / Snake toxin, conserved site / Snake toxins signature. / : / Snake toxin cobra-type / Snake three-finger toxin / CD59 / CD59 / Snake toxin-like superfamily / Ribbon / Mainly Beta
Similarity search - Domain/homology
Biological speciesBungarus multicinctus (many-banded krait)
MethodSOLUTION NMR / DISTANCE GEOMETRY, DYNAMICAL SIMMULATED ANNEALING
AuthorsScherf, T. / Balass, M. / Fuchs, S. / Katchalski-Katzir, E. / Anglister, J.
Citation
Journal: Proc.Natl.Acad.Sci.USA / Year: 1997
Title: Three-dimensional solution structure of the complex of alpha-bungarotoxin with a library-derived peptide.
Authors: Scherf, T. / Balass, M. / Fuchs, S. / Katchalski-Katzir, E. / Anglister, J.
#1: Journal: Proc.Natl.Acad.Sci.USA / Year: 1997
Title: The Alpha-Bungarotoxin Binding Site on the Nicotinic Acetylcholine Receptor: Analysis Using a Phage-Epitope Library
Authors: Balass, M. / Katchalski-Katzir, E. / Fuchs, S.
History
DepositionAug 23, 1998Processing site: BNL
Revision 1.0Jan 27, 1999Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 9, 2022Group: Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site
Revision 1.4Oct 23, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: ALPHA-BUNGAROTOXIN
B: LIBRARY DERIVED PEPTIDE


Theoretical massNumber of molelcules
Total (without water)9,6462
Polymers9,6462
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)1 / 20MINIMIZED AVERAGE STRUCTURE
Representative

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Components

#1: Protein ALPHA-BUNGAROTOXIN


Mass: 8005.281 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bungarus multicinctus (many-banded krait) / Secretion: VENOM / References: UniProt: P60615
#2: Protein/peptide LIBRARY DERIVED PEPTIDE


Mass: 1640.814 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111COSY
121DQF-COSY
131TOCSY
141NOESY
NMR detailsText: THE STRUCTURE WAS DETERMINED USING 2D 1H-NMR

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Sample preparation

Sample conditionspH: 5.8 / Temperature: 303 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker AM500BrukerAM5005001
Bruker DMX600BrukerDMX6006002

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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: DISTANCE GEOMETRY, DYNAMICAL SIMMULATED ANNEALING / Software ordinal: 1
Details: DETAILS OF THE STRUCTURE DETERMINATION AND ALL STRUCTURAL STATISTICS ARE GIVEN IN THE PAPER CITED ON *JRNL* RECORDS ABOVE. THE STRUCTURE IS BASED ON 941 INTRAMOLECULAR CONSTRAINTS WITHIN THE ...Details: DETAILS OF THE STRUCTURE DETERMINATION AND ALL STRUCTURAL STATISTICS ARE GIVEN IN THE PAPER CITED ON *JRNL* RECORDS ABOVE. THE STRUCTURE IS BASED ON 941 INTRAMOLECULAR CONSTRAINTS WITHIN THE BOUND TOXIN (INCLUDING 291 LONG-RANGE INTERACTIONS), 98 INTRAPEPTIDE INTERACTIONS (INCLUDING 7 LONG-RANGE INTERACTIONS), AND 62 INTERMOLECULAR CONSTRAINTS BETWEEN THE BUNGAROTOXIN AND THE 13-RESIDUE PEPTIDE USED IN THIS STUDY (LISTED HERE AS RESIDUES 75 B - 87 B).
NMR ensembleConformer selection criteria: MINIMIZED AVERAGE STRUCTURE / Conformers calculated total number: 20 / Conformers submitted total number: 1

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