Structure of PDB 4fwb Chain A Binding Site BS04

Receptor Information
>4fwb Chain A (length=292) Species: 1829 (Rhodococcus rhodochrous) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIP
HVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLV
IHDWGSALGFHWAKRNPERVKGIACMEFIRPFPTWDEWPEFARETFQAFR
TADVGRELIIDQNAFIEGALPKYVVRPLTEVEMDHYREPFLKPVDREPLW
RFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGFIIPPAEAA
RLAESLPNCKTVDIGPGLHFLQEDNPDLIGSEIARWLPALHH
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 chain4fwb Chain A Residue 2005 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fwb Crystallographic analysis of 1,2,3-trichloropropane biodegradation by the haloalkane dehalogenase DhaA31.
Resolution1.26 Å
Binding residue
(original residue number in PDB)		F168 Y176
Binding residue
(residue number reindexed from 1)		F165 Y173
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N41 D106 W107 E130 W141 T148 P206 G244 H272
Catalytic site (residue number reindexed from 1) N38 D103 W104 E127 W138 T145 P203 G241 H269
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4fwb, PDBe:4fwb, PDBj:4fwb
PDBsum4fwb
PubMed24531456
UniProtP0A3G2|DHAA_RHORH Haloalkane dehalogenase (Gene Name=dhaA)

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