Structure of PDB 1cij Chain A Binding Site BS01

Receptor Information
>1cij Chain A (length=310) Species: 280 (Xanthobacter autotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVF
LCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFE
FHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNAC
LMTDPVTQPAFSAFVTQPADGFTAWKYDLVTPSDLRLDQFMKRWAPTLTE
AEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNG
QTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAR
EALKHFAETE
Ligand information
Ligand IDBR
InChIInChI=1S/BrH/h1H/p-1
InChIKeyCPELXLSAUQHCOX-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Br-]
FormulaBr
NameBROMIDE ION
ChEMBL
DrugBank
ZINC
PDB chain1cij Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cij Crystallographic and kinetic evidence of a collision complex formed during halide import in haloalkane dehalogenase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E56 W125 P223
Binding residue
(residue number reindexed from 1)		E56 W125 P223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E56 D124 W125 N148 W175 D260 H289
Catalytic site (residue number reindexed from 1) E56 D124 W125 N148 W175 D260 H289
Enzyme Commision number 3.8.1.5: haloalkane dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018786 haloalkane dehalogenase activity
Biological Process
GO:0009636 response to toxic substance
GO:0019260 1,2-dichloroethane catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1cij, PDBe:1cij, PDBj:1cij
PDBsum1cij
PubMed10508409
UniProtP22643|DHLA_XANAU Haloalkane dehalogenase (Gene Name=dhlA)

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