Structure of PDB 1be0 Chain A Binding Site BS01

Receptor Information
>1be0 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 IDACY
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(O)=O
OpenEye OEToolkits 1.7.0CC(=O)O
ACDLabs 11.02O=C(O)C
FormulaC2 H4 O2
NameACETIC ACID
ChEMBLCHEMBL539
DrugBankDB03166
ZINCZINC000005224164
PDB chain1be0 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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PDB1be0 Kinetic analysis and X-ray structure of haloalkane dehalogenase with a modified halide-binding site.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D124 W125 F172 W175
Binding residue
(residue number reindexed from 1)		D124 W125 F172 W175
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1be0, PDBe:1be0, PDBj:1be0
PDBsum1be0
PubMed9790663
UniProtP22643|DHLA_XANAU Haloalkane dehalogenase (Gene Name=dhlA)

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