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- PDB-1kl8: NMR STRUCTURAL ANALYSIS OF THE COMPLEX FORMED BETWEEN ALPHA-BUNGA... -

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Basic information

Entry
Database: PDB / ID: 1kl8
TitleNMR STRUCTURAL ANALYSIS OF THE COMPLEX FORMED BETWEEN ALPHA-BUNGAROTOXIN AND THE PRINCIPAL ALPHA-NEUROTOXIN BINDING SEQUENCE ON THE ALPHA7 SUBUNIT OF A NEURONAL NICOTINIC ACETYLCHOLINE RECEPTOR
Components
  • ALPHA-BUNGAROTOXIN
  • NEURONAL ACETYLCHOLINE RECEPTOR PROTEIN, ALPHA-7 CHAIN
KeywordsTOXIN / ALPHA-BUNGAROTOXIN / NICOTINIC ACETYLCHOLINE RECEPTOR ALPHA 7 SUBUNIT / ALPHA-NEUROTOXIN / LIGAND-GATED ION CHANNELS / NMR PROTEIN-PROTEIN INTERACTIONS / PROTEIN-PEPTIDE COMPLEX
Function / homology
Function and homology information


acetylcholine-gated channel complex / acetylcholine receptor inhibitor activity / ion channel regulator activity / acetylcholine receptor activity / acetylcholine binding / chloride channel regulator activity / acetylcholine-gated monoatomic cation-selective channel activity / negative regulation of tumor necrosis factor production / toxic substance binding / response to nicotine ...acetylcholine-gated channel complex / acetylcholine receptor inhibitor activity / ion channel regulator activity / acetylcholine receptor activity / acetylcholine binding / chloride channel regulator activity / acetylcholine-gated monoatomic cation-selective channel activity / negative regulation of tumor necrosis factor production / toxic substance binding / response to nicotine / cognition / intracellular calcium ion homeostasis / positive regulation of angiogenesis / calcium ion transport / amyloid-beta binding / toxin activity / postsynaptic membrane / perikaryon / positive regulation of MAPK cascade / response to hypoxia / neuron projection / axon / synapse / dendrite / positive regulation of cell population proliferation / signal transduction / protein homodimerization activity / extracellular region / plasma membrane / cytoplasm
Similarity search - Function
Snake toxin and toxin-like protein / Snake three-finger toxin / Snake toxins signature. / Snake toxin, conserved site / Nicotinic acetylcholine receptor / CD59 / CD59 / Snake toxin-like superfamily / Neurotransmitter-gated ion-channel, conserved site / Neurotransmitter-gated ion-channels signature. ...Snake toxin and toxin-like protein / Snake three-finger toxin / Snake toxins signature. / Snake toxin, conserved site / Nicotinic acetylcholine receptor / CD59 / CD59 / Snake toxin-like superfamily / Neurotransmitter-gated ion-channel, conserved site / Neurotransmitter-gated ion-channels signature. / Neurotransmitter-gated ion-channel transmembrane domain / Neurotransmitter-gated ion-channel transmembrane region / Neurotransmitter-gated ion-channel transmembrane domain superfamily / Neuronal acetylcholine receptor / Neurotransmitter-gated ion-channel / Neurotransmitter-gated ion-channel ligand-binding domain / Neurotransmitter-gated ion-channel ligand-binding domain superfamily / Neurotransmitter-gated ion-channel ligand binding domain / Ribbon / Mainly Beta
Similarity search - Domain/homology
Neuronal acetylcholine receptor subunit alpha-7 / Alpha-bungarotoxin
Similarity search - Component
Biological speciesGallus gallus (chicken)
Bungarus multicinctus (many-banded krait)
MethodSOLUTION NMR / DISTANCE GEOMETRY DYNAMIC SIMULATED ANNEALING
Model type detailsminimized average
AuthorsMoise, L. / Piserchio, A. / Basus, V.J. / Hawrot, E.
Citation
Journal: J.Biol.Chem. / Year: 2002
Title: NMR structural analysis of alpha-bungarotoxin and its complex with the principal alpha-neurotoxin-binding sequence on the alpha 7 subunit of a neuronal nicotinic acetylcholine receptor.
Authors: Moise, L. / Piserchio, A. / Basus, V.J. / Hawrot, E.
#1: Journal: J.Biol.Chem. / Year: 1999
Title: Chimeric Analysis of a Neuronal Nicotinic Acetylcholine Receptor Reveals Amino Acids Conferring Sensitivity to Alpha-Bungarotoxin.
Authors: Levandoski, M.M. / Lin, Y. / Moise, L. / Mclaughlin, J.T. / Cooper, E. / Hawrot, E.
#2: Journal: J.Biol.Chem. / Year: 1991
Title: Identification of Sequence Segments Forming the Alpha-Bungarotoxin Binding Sites on Two Nicotinic Acetylcholine Receptor Alpha Subunits from the Avian Brain.
Authors: Mclane, K.E. / Wu, X.D. / Schoepfer, R. / Lindstrom, J.M. / Conti-Tronconi, B.M.
#3: Journal: Biochemistry / Year: 1988
Title: Structural Studies of Alpha-Bungarotoxin. 1. Sequence-Specific 1H NMR Resonance Assignments.
Authors: Basus, V.J. / Billeter, M. / Love, R.A. / Stroud, R.M. / Kuntz, I.D.
History
DepositionDec 11, 2001Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 13, 2002Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Oct 27, 2021Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_nmr_spectrometer / pdbx_struct_assembly / pdbx_struct_oper_list / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name / _pdbx_nmr_spectrometer.model / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ALPHA-BUNGAROTOXIN
B: NEURONAL ACETYLCHOLINE RECEPTOR PROTEIN, ALPHA-7 CHAIN


Theoretical massNumber of molelcules
Total (without water)10,3542
Polymers10,3542
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)1 / -
RepresentativeModel #1minimized average structure

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Components

#1: Protein ALPHA-BUNGAROTOXIN / LONG NEUROTOXIN 1


Mass: 8005.281 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bungarus multicinctus (many-banded krait) / References: UniProt: P60615
#2: Protein/peptide NEURONAL ACETYLCHOLINE RECEPTOR PROTEIN, ALPHA-7 CHAIN


Mass: 2348.629 Da / Num. of mol.: 1 / Fragment: ALPHA-NEUROTOXIN BINDING SITE
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Gallus gallus (chicken) / Plasmid: PET31B(+) / Production host: Escherichia coli (E. coli) / Strain (production host): BLR(DE3)PLYSS / References: UniProt: P22770

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
1212D TOCSY
1313D 15 SEPARATED NOESY
1413D 15N- SEPARATED TOCSY
1512D 1H-15N HSQC
161HNHA
NMR detailsText: THE WELL-DEFINED REGIONS IN THE COMPLEX, EXHIBITING EXTENSIVE LONG RANGE NOES, ARE: BGTX: 1-16, 22-28, 39-48, AND 54-68 ALPHA 7 19MER: 185-194.

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Sample preparation

DetailsContents: 1.6 MM ALPHA-BUNGAROTOXIN 15N]-ALPHA 7 19MER COMPLEX MM SODIUM PHOSPHATE, PH 5. MICROMOLAR SODIUM AZIDE 50 MICROMOLAR TMSP
Solvent system: 95% H2O/5% D2O
Sample conditionspH: 5.50 / Pressure: AMBIENT / Temperature: 308.00 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker AVANCEBrukerAVANCE6001
Bruker AVANCEBrukerAVANCE4002

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Processing

NMR software
NameVersionDeveloperClassification
CNS1BRUNGER, A.T., ET AL.refinement
XwinNMR2.1structure solution
NMRPipe1.8structure solution
Sparky3.87structure solution
RefinementMethod: DISTANCE GEOMETRY DYNAMIC SIMULATED ANNEALING / Software ordinal: 1
Details: RMS DEVIATIONS FROM IDEAL VALUES BOND LENGTH(A) 0.0039, ANGLES(DEG) 0.61, IMPROPERS(DEG) 0.5
NMR representativeSelection criteria: minimized average structure
NMR ensembleConformers submitted total number: 1

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