Structure of PDB 2cz0 Chain A Binding Site BS02

Receptor Information

>2cz0 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 ID

BUA

InChI

InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

InChIKey

FERIUCNNQQJTOY-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC(=O)O
CACTVS 3.385	CCCC(O)=O

Formula

C4 H8 O2

Name

butanoic acid

PDB chain

2cz0 Chain A Residue 1301 [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	2cz0 photo-activation state of Fe-type NHase in aerobic condition
Resolution	1.5 Å
Binding residue (original residue number in PDB)	Q90 W117
Binding residue (residue number reindexed from 1)	Q82 W109
Annotation score	1

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

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Molecular Function

External links

PDB	RCSB:2cz0, PDBe:2cz0, PDBj:2cz0
PDBsum	2cz0
PubMed
UniProt	P13448\|NHAA_RHOER Nitrile hydratase subunit alpha (Gene Name=nthA)

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