Structure of PDB 4ob0 Chain A Binding Site BS02

Receptor Information
>4ob0 Chain A (length=203) Species: 1848 (Pseudonocardia thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TENILRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVG
PHLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDE
VHHVVVCTLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEV
PPSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPA
KAV
Ligand information
Ligand IDPBC
InChIInChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
InChIKeyHXITXNWTGFUOAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(c1ccccc1)(O)O
ACDLabs 10.04
CACTVS 3.341		OB(O)c1ccccc1
FormulaC6 H7 B O2
NamePHENYL BORONIC ACID
ChEMBLCHEMBL21485
DrugBankDB01795
ZINCZINC000169743014
PDB chain4ob0 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ob0 The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		Q89 A111 S112 C113
Binding residue
(residue number reindexed from 1)		Q88 A110 S111 C112
Annotation score1
Binding affinityMOAD: Ki=5uM
PDBbind-CN: -logKd/Ki=5.30,Ki=5.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) C108 C111 S112 C113
Catalytic site (residue number reindexed from 1) C107 C110 S111 C112
Enzyme Commision number 4.2.1.84: nitrile hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0018822 nitrile hydratase activity
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0050897 cobalt ion binding
GO:0080109 indole-3-acetonitrile nitrile hydratase activity
Biological Process
GO:0050899 nitrile catabolic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ob0, PDBe:4ob0, PDBj:4ob0
PDBsum4ob0
PubMed24383915
UniProtQ7SID2|NHAA_PSETH Cobalt-containing nitrile hydratase subunit alpha

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