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Yorodumi- PDB-1jbd: NMR Structure of the Complex Between alpha-bungarotoxin and a Mim... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1jbd | |||||||||
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Title | NMR Structure of the Complex Between alpha-bungarotoxin and a Mimotope of the Nicotinic Acetylcholine Receptor | |||||||||
Components |
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Keywords | TOXIN / ALPHA-BUNGAROTOXIN / PROTEIN-PEPTIDE COMPLEX / ACHR | |||||||||
Function / homology | Function and homology information acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region Similarity search - Function | |||||||||
Biological species | Bungarus multicinctus (many-banded krait) | |||||||||
Method | SOLUTION NMR / molecular dynamics | |||||||||
Model type details | minimized average | |||||||||
Authors | Scarselli, M. / Spiga, O. / Ciutti, A. / Bracci, L. / Lelli, B. / Lozzi, L. / Calamandrei, D. / Bernini, A. / Di Maro, D. / Klein, S. / Niccolai, N. | |||||||||
Citation | Journal: Biochemistry / Year: 2002 Title: NMR structure of alpha-bungarotoxin free and bound to a mimotope of the nicotinic acetylcholine receptor. Authors: Scarselli, M. / Spiga, O. / Ciutti, A. / Bernini, A. / Bracci, L. / Lelli, B. / Lozzi, L. / Calamandrei, D. / Di Maro, D. / Klein, S. / Niccolai, N. #1: Journal: FEBS Lett. / Year: 2002 Title: Peptide-protein interactions studied by surface plasmon and nuclear magnetic resonances Authors: Spiga, O. / Bernini, A. / Scarselli, M. / Ciutti, A. / Bracci, L. / Lozzi, L. / Lelli, B. / Di Maro, D. / Calamandrei, D. / Niccolai, N. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1jbd.cif.gz | 34 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1jbd.ent.gz | 26.6 KB | Display | PDB format |
PDBx/mmJSON format | 1jbd.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jb/1jbd ftp://data.pdbj.org/pub/pdb/validation_reports/jb/1jbd | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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NMR ensembles |
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-Components
#1: Protein | 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 |
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#2: Protein/peptide | Mass: 1843.945 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: this peptide was chemically synthesized |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR |
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NMR experiment | Type: 2D NOESY |
-Sample preparation
Details | Contents: 0.5MM ALPHA-BUNGAROTOXIN; 90% H2O, 10% D2O / Solvent system: 90% H2O/10% D2O |
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Sample conditions | pH: 5.67 / Pressure: ambient / Temperature: 300 K |
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
NMR spectrometer | Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz |
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-Processing
NMR software |
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Refinement | Method: molecular dynamics / Software ordinal: 1 Details: the structures are based on a total of 1606 restraints, 1475 are intra-molecular protein NOEs (759 long-range protein NOEs), 74 intra-molecular peptide NOEs (27 long-range peptide NOEs), 57 ...Details: the structures are based on a total of 1606 restraints, 1475 are intra-molecular protein NOEs (759 long-range protein NOEs), 74 intra-molecular peptide NOEs (27 long-range peptide NOEs), 57 intermolecular protein-peptide restraints. | ||||||||||||||||||||||||
NMR representative | Selection criteria: minimized average structure | ||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 1 |