Structure of PDB 2cz6 Chain A Binding Site BS01

Receptor Information
>2cz6 Chain A (length=197) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENAAPAQAPVSDRAWALFRALDGKGLVPDGYVEGWKKTFEEDFSPRRGAE
LVARAWTDPEFRQLLLTDGTAAVAQYGYLGPQGEYIVAVEDTPTLKNVIV
CSLCSCTAWPILGLPPTWYKSFEYRARVVREPRKVLSEMGTEIASDIEIR
VYDTTAETRYMVLPQRPAGTEGWSQEQLQEIVTKDCLIGVAIPQVPT
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain2cz6 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cz6 x-ray snap shots of inhibitor binding process in photo-reactive nitrile hydratase
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C109 A112 S113 C114
Binding residue
(residue number reindexed from 1)		C101 A104 S105 C106
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C109 C112 S113 C114
Catalytic site (residue number reindexed from 1) C101 C104 S105 C106
Enzyme Commision number 4.2.1.84: nitrile hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0018822 nitrile hydratase activity
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0080109 indole-3-acetonitrile nitrile hydratase activity

View graph for
Molecular Function
External links
PDB RCSB:2cz6, PDBe:2cz6, PDBj:2cz6
PDBsum2cz6
PubMed
UniProtP13448|NHAA_RHOER Nitrile hydratase subunit alpha (Gene Name=nthA)

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