Structure of PDB 4zgj Chain I Binding Site BS01

Receptor Information
>4zgj Chain I (length=206) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDNAVMEQRVDALFVLTKELGLVTDQTVPDYEDALMHDWLPQNGAKLVAK
AWTDPVFKAQLLSEGVAASESLGFSFPKAAKHFVVLENTPELHNVICCSL
CSCTAFTIIGMAPDWYKELEYRARIVRQARTVLKEIGLDLPESIDIRVWD
TTADTRYMVLPLRPQGTEDWSEAQLATLITQDCLIGVSRLEAPFAALPAP
AVALGA
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 chain4zgj Chain I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zgj Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C99 A102 S103 A104
Binding residue
(residue number reindexed from 1)		C98 A101 S102 A103
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C99 C102 S103 C104
Catalytic site (residue number reindexed from 1) C98 C101 S102 C103
Enzyme Commision number 4.2.1.84: nitrile hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic 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:4zgj, PDBe:4zgj, PDBj:4zgj
PDBsum4zgj
PubMed26077812
UniProtJ9PBS0

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