Structure of PDB 5v8r Chain B Binding Site BS02

Receptor Information
>5v8r Chain B (length=405) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHN
KIWVIPERDTFTNPEEGDLNPPVSYYDSTYLSTDNEKDNYLKGVTKLFER
IYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSE
ELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFE
ESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFEVSF
EELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTASLQ
YMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVL
NRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNM
NFTKL
Ligand information
Ligand ID90J
InChIInChI=1S/C11H10FN3OS/c12-8-3-1-7(2-4-8)9-5-13-15-11(9)14-10(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
InChIKeyHWWIANSIKWTQRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS
ACDLabs 12.01c2c(c1ccc(F)cc1)c(nn2)NC(=O)CS
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c[nH]nc2NC(=O)CS)F
FormulaC11 H10 F N3 O S
NameN-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide
ChEMBL
DrugBank
ZINC
PDB chain5v8r Chain B 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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PDB5v8r Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I161 F163 F194 T220 H223 E224 H227 E262 E351 Y366 F369
Binding residue
(residue number reindexed from 1)		I164 F166 F197 T223 H226 E227 H230 E252 E340 Y355 F358
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H223 E224 H227 E262 R363
Catalytic site (residue number reindexed from 1) H226 E227 H230 E252 R352
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:5v8r, PDBe:5v8r, PDBj:5v8r
PDBsum5v8r
PubMed28698055
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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