Structure of PDB 5v8p Chain A Binding Site BS02

Receptor Information
>5v8p Chain A (length=388) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPQMQPVKAFKIHNKIW
VIPERDTFTNPEEGDLNPPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS
TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELN
LVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEGKF
ATDPAVTLAHELIHAGHRLYGIAINPNRVFEVSFEELRTFGGHDAKFIDS
LQENEFRLYYYNKFKDIASTLNKAKSIVTASLQYMKNVFKEKYLLSEDTS
GKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINI
VPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKL
Ligand information
Ligand ID90G
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
InChIKeyJALQHWDJULITDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc([nH]n2)NC(=O)CS)Cl
ACDLabs 12.01O=C(CS)Nc1cc(nn1)c2ccc(cc2)Cl
FormulaC11 H10 Cl N3 O S
NameN-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide
ChEMBLCHEMBL483874
DrugBank
ZINCZINC000040943187
PDB chain5v8p Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5v8p Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		V70 I161 Q162 F163 F194 H223 E224 H227 E262 Y366
Binding residue
(residue number reindexed from 1)		V70 I161 Q162 F163 F194 H210 E211 H214 E236 Y338
Annotation score1
Binding affinityMOAD: Ki=10.2uM
PDBbind-CN: -logKd/Ki=4.99,Ki=10.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) H223 E224 H227 E262 R363
Catalytic site (residue number reindexed from 1) H210 E211 H214 E236 R335
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5v8p, PDBe:5v8p, PDBj:5v8p
PDBsum5v8p
PubMed28698055
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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