Structure of PDB 4fwb Chain A Binding Site BS01

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 ID3KP
InChIInChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
InChIKeyCFXQEHVMCRXUSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C(C(CCl)Cl)Cl
ACDLabs 12.01
CACTVS 3.370		ClCC(Cl)CCl
FormulaC3 H5 Cl3
Name1,2,3-trichloropropane
ChEMBLCHEMBL346933
DrugBank
ZINCZINC000001667602
PDB chain4fwb Chain A Residue 2001 [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)		D106 I132 W141 F149 F168 H272
Binding residue
(residue number reindexed from 1)		D103 I129 W138 F146 F165 H269
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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