Structure of PDB 2ilp Chain A Binding Site BS02

Receptor Information
>2ilp Chain A (length=407) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPQMQPVKAFKIHNKIW
VIPERDTFTNPEEGDLNPPVPVSYYDSTYLSTDNEKDNYLKGVTKLFERI
YSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEE
LNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEE
SLEVNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKEVSFEE
LRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQY
MKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLN
RKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMN
FTKLKNF
Ligand information
Ligand IDGB5
InChIInChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
InChIKeyYPYUWBDOEMPXSK-ZZXKWVIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CC(=O)NO)Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\C(=O)NO)Cl
CACTVS 3.341ONC(=O)\C=C\c1ccc(Cl)cc1
ACDLabs 10.04Clc1ccc(/C=C/C(=O)NO)cc1
CACTVS 3.341ONC(=O)C=Cc1ccc(Cl)cc1
FormulaC9 H8 Cl N O2
Name(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE;
4-CHLOROCINNAMYLHYDROXAMATE
ChEMBLCHEMBL1232971
DrugBankDB07819
ZINCZINC000012583773
PDB chain2ilp Chain A Residue 600 [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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PDB2ilp Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I161 F194 H223 E224 H227 E262 Y366 F369
Binding residue
(residue number reindexed from 1)		I163 F196 H223 E224 H227 E250 Y354 F357
Annotation score1
Binding affinityMOAD: ic50=15uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) H223 E224 H227 E262 R363
Catalytic site (residue number reindexed from 1) H223 E224 H227 E250 R351
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:2ilp, PDBe:2ilp, PDBj:2ilp
PDBsum2ilp
PubMed17524984
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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