Structure of PDB 1ahj Chain E Binding Site BS01

Receptor Information
>1ahj Chain E (length=198) Species: 76275 (Rhodococcus sp. R312) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENAAPAQAAVSDRAWALFRALDGKGLVPDGYVEGWKKTFEEDFSPRRGAE
LVARAWTDPEFRQLLLTDGTAAVAQYGYLGPQGEYIVAVEDTPTLKNVIV
CSLCSCTAWPILGLPPTWYKSFEYRARVVREPRKVLSEMGTEIASDIEIR
VYDTTAETRYMVLPQRPAGTEGWSQEQLQEIVTKDCLIGVAIPQVPTV
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 chain1ahj Chain E Residue 208 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ahj Crystal structure of nitrile hydratase reveals a novel iron centre in a novel fold.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		C110 C113 S114 C115
Binding residue
(residue number reindexed from 1)		C101 C104 S105 C106
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C110 C113 S114 C115
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:1ahj, PDBe:1ahj, PDBj:1ahj
PDBsum1ahj
PubMed9195885
UniProtP13448|NHAA_RHOER Nitrile hydratase subunit alpha (Gene Name=nthA)

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