Structure of PDB 5v8u Chain B Binding Site BS02

Receptor Information
>5v8u Chain B (length=385) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNQMQPVKAFKIHNKI
WVIPERDTFTNPEEGDLNPPVSYYDSTYLSTDNEKDNYLKGVTKLFERIY
STDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEEL
NLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEGK
FATDPAVTLAHELIHAGHRLYGIAINPNRVFEVSFEELRTFGGHDAKFID
SLQENEFRLYYYNKFKDIASTLNKAKSIVGSLQYMKNVFKEKYLLSEDTS
GKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLKAVFKINIVPK
VNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKL
Ligand information
Ligand ID90M
InChIInChI=1S/C12H12FN3OS/c1-7-11(8-2-4-9(13)5-3-8)15-16-12(7)14-10(17)6-18/h2-5,18H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOEKXLMYSWGDSPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS
OpenEye OEToolkits 2.0.6Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F
CACTVS 3.385Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS
FormulaC12 H12 F N3 O S
NameN-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide
ChEMBL
DrugBank
ZINC
PDB chain5v8u 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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PDB5v8u Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I161 F163 F194 T215 T220 E224 H227 E262 Y366
Binding residue
(residue number reindexed from 1)		I162 F164 F195 T203 T208 E212 H215 E237 Y338
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H223 E224 H227 E262 R363
Catalytic site (residue number reindexed from 1) H211 E212 H215 E237 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:5v8u, PDBe:5v8u, PDBj:5v8u
PDBsum5v8u
PubMed28698055
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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