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- PDB-2nbt: NEURONAL BUNGAROTOXIN, NMR, 10 STRUCTURES -

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Basic information

Entry
Database: PDB / ID: 2nbt
TitleNEURONAL BUNGAROTOXIN, NMR, 10 STRUCTURES
ComponentsNEURONAL BUNGAROTOXIN
KeywordsTOXIN / VENOM / NEUROTOXIN
Function / homology
Function and homology information


acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region
Similarity search - Function
Snake three-finger toxin / Snake toxins signature. / Snake toxin, conserved site / CD59 / CD59 / Snake toxin-like superfamily / Ribbon / Mainly Beta
Similarity search - Domain/homology
Biological speciesBungarus multicinctus (many-banded krait)
MethodSOLUTION NMR / HOMOLOGY MODELLING, SIMULATED ANNEALING
AuthorsOswald, R.E. / Sutcliffe, M.J. / Bamberger, M. / Loring, R.H. / Braswell, E. / Dobson, C.M.
Citation
Journal: Biochemistry / Year: 1992
Title: Solution structure of neuronal bungarotoxin determined by two-dimensional NMR spectroscopy: calculation of tertiary structure using systematic homologous model building, dynamical simulated ...Title: Solution structure of neuronal bungarotoxin determined by two-dimensional NMR spectroscopy: calculation of tertiary structure using systematic homologous model building, dynamical simulated annealing, and restrained molecular dynamics.
Authors: Sutcliffe, M.J. / Dobson, C.M. / Oswald, R.E.
#1: Journal: Biochemistry / Year: 1991
Title: Solution Structure of Neuronal Bungarotoxin Determined by Two-Dimensional NMR Spectroscopy: Sequence-Specific Assignments, Secondary Structure, and Dimer Formation
Authors: Oswald, R.E. / Sutcliffe, M.J. / Bamberger, M. / Loring, R.H. / Braswell, E. / Dobson, C.M.
History
DepositionOct 29, 1997Processing site: BNL
SupersessionMar 11, 1998ID: 1NBT
Revision 1.0Mar 11, 1998Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: NEURONAL BUNGAROTOXIN
B: NEURONAL BUNGAROTOXIN


Theoretical massNumber of molelcules
Total (without water)14,5652
Polymers14,5652
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)10 / 14LEAST RESTRAINT VIOLATION
Representative

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Components

#1: Protein NEURONAL BUNGAROTOXIN


Mass: 7282.352 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Bungarus multicinctus (many-banded krait) / Secretion: VENOM / References: UniProt: P01398

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121HOHAHA
131COSY
141RELAY
151DOUBLE RELAY

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Sample preparation

Sample conditionspH: 4.2 / Pressure: 1 atm / Temperature: 300 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker AM 500BrukerAM 5005001
Nicolet AM 600NicoletAM 6006002
Nicolet HOME BUILT 500NicoletHOME BUILT 5006003

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Processing

Software
NameClassification
X-PLORmodel building
X-PLORrefinement
X-PLORphasing
NMR software
NameDeveloperClassification
X-PLORBRUNGERrefinement
XPLORstructure solution
COMPOSERstructure solution
RefinementMethod: HOMOLOGY MODELLING, SIMULATED ANNEALING / Software ordinal: 1
Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.
NMR ensembleConformer selection criteria: LEAST RESTRAINT VIOLATION / Conformers calculated total number: 14 / Conformers submitted total number: 10

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