Structure of PDB 3klc Chain B Binding Site BS04

Receptor Information
>3klc Chain B (length=261) Species: 272844 (Pyrococcus abyssi GE5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKVAYVQMNPQILEPDKNYSKAEKLIKEASKQGAQLVVLPELFDTGYNFE
TREEVFEIAQKIPEGETTTFLMDVARDTGVYIVAGTAEKDGDVLYNSAVV
VGPRGFIGKYRKIHLFYREKFFFEPGDLGFRVFDLGFMKVGVMICFDWFF
PESARTLALKGADVIAHPANLVMPYAPRAMPIRALENKVYTVTADRVGEE
RGLKFIGKSLIASPKAEVLSMASETEEEVGVAEIDLSLVRNKRINDLNDI
FKDRREEYYFR
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3klc Chain B Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3klc Crystallographic analysis of a thermoactive nitrilase.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R255 E257
Binding residue
(residue number reindexed from 1)		R254 E256
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E42 N97 K113 E120 C146 N171
Catalytic site (residue number reindexed from 1) E41 N96 K112 E119 C145 N170
Enzyme Commision number 3.5.5.1: nitrilase.
Gene Ontology
Molecular Function
GO:0000257 nitrilase activity
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0080061 indole-3-acetonitrile nitrilase activity

View graph for
Molecular Function
External links
PDB RCSB:3klc, PDBe:3klc, PDBj:3klc
PDBsum3klc
PubMed21095228
UniProtQ9UYV8|NITR_PYRAB Nitrilase (Gene Name=PYRAB13990)

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