Structure of PDB 4hev Chain A Binding Site BS02

Receptor Information
>4hev Chain A (length=397) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPQMQPVKAFKIHNKIW
VIPERDTFTNPEEGDLNPPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS
TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELN
LVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESL
ELGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVEVSFEELRTFGGHD
AKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEK
YLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFD
KAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
Ligand information
Ligand IDAXM
InChIInChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)/t8-,9+,10-,12-
InChIKeyJKZCKUGJZBWOQO-GOCCLTDMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NO)CC13CC2CC(CC(C1)C2)C3
CACTVS 3.370ONC(=O)CC12CC3CC(CC(C3)C1)C2
OpenEye OEToolkits 1.7.6C1C2CC3CC1CC(C2)(C3)CC(=O)NO
FormulaC12 H19 N O2
NameN-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide;
Adamantane acetic acid hydroxamate
ChEMBL
DrugBank
ZINC
PDB chain4hev Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hev Evaluation of adamantane hydroxamates as botulinum neurotoxin inhibitors: synthesis, crystallography, modeling, kinetic and cellular based studies.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F163 F194 E224 H227 E262 Y366
Binding residue
(residue number reindexed from 1)		F163 F194 E218 H221 E242 Y346
Annotation score1
Binding affinityMOAD: Ki=460nM
PDBbind-CN: -logKd/Ki=6.34,Ki=0.46uM
Enzymatic activity
Catalytic site (original residue number in PDB) H223 E224 H227 E262 R363
Catalytic site (residue number reindexed from 1) H217 E218 H221 E242 R343
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4hev, PDBe:4hev, PDBj:4hev
PDBsum4hev
PubMed23340139
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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