Structure of PDB 3wve Chain A Binding Site BS01

Receptor Information

>3wve Chain A (length=192) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AQAPVSDRAWALFRALDGKGLVPDGYVEGWKKTFEEDFSPRRGAELVARA
WTDPEFRQLLLTDGTAAVAQYGYLGPQGEYIVAVEDTPTLKNVIVCSLCS
CTAWPILGLPPTWYKSFEYRARVVREPRKVLSEMGTEIASDIEIRVYDTT
AETRYMVLPQRPAGTEGWSQEQLQEIVTKDCLIGVAIPQVPT

Ligand information

Ligand ID

InChI

InChI=1S/Fe/q+3

InChIKey

VTLYFUHAOXGGBS-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 CACTVS 3.341 OpenEye OEToolkits 1.5.0	[Fe+3]

Formula

Name

FE (III) ION

PDB chain

3wve Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3wve Time-Resolved Crystallography of the Reaction Intermediate of Nitrile Hydratase: Revealing a Role for the Cysteinesulfenic Acid Ligand as a Catalytic Nucleophile.
Resolution	1.57 Å
Binding residue (original residue number in PDB)	C109 A112 S113 C114
Binding residue (residue number reindexed from 1)	C96 A99 S100 C101
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	C109 C112 S113 C114
Catalytic site (residue number reindexed from 1)	C96 C99 S100 C101
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

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Molecular Function

External links

PDB	RCSB:3wve, PDBe:3wve, PDBj:3wve
PDBsum	3wve
PubMed	26333053
UniProt	P13448\|NHAA_RHOER Nitrile hydratase subunit alpha (Gene Name=nthA)

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