Structure of PDB 1edd Chain A Binding Site BS01

Receptor Information
>1edd 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]
MINAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVF
LCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFE
FHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNAC
LMTDPVTQPAFSAFVTQPADGFTAWKYDLVTPSDLRLDQFMKRWAPTLTE
AEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNG
QTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAR
EALKHFAETE
Ligand information
Ligand IDCL
InChIInChI=1S/ClH/h1H/p-1
InChIKeyVEXZGXHMUGYJMC-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Cl-]
FormulaCl
NameCHLORIDE ION
ChEMBL
DrugBankDB14547
ZINC
PDB chain1edd Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1edd Crystallographic and fluorescence studies of the interaction of haloalkane dehalogenase with halide ions. Studies with halide compounds reveal a halide binding site in the active site.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		E56 W125 P223
Binding residue
(residue number reindexed from 1)		E56 W125 P223
Annotation score5
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1edd, PDBe:1edd, PDBj:1edd
PDBsum1edd
PubMed8369276
UniProtP22643|DHLA_XANAU Haloalkane dehalogenase (Gene Name=dhlA)

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