Structure of PDB 3hj8 Chain A Binding Site BS02

Receptor Information
>3hj8 Chain A (length=257) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGG
EWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMR
EEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWN
LRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHL
IVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTY
NFVLDPA
Ligand information
Ligand ID4CL
InChIInChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKeyWWOBYPKUYODHDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)O)O
CACTVS 3.341Oc1ccc(Cl)cc1O
ACDLabs 10.04Clc1cc(O)c(O)cc1
FormulaC6 H5 Cl O2
Name4-CHLOROBENZENE-1,2-DIOL
ChEMBL
DrugBank
ZINCZINC000000388291
PDB chain3hj8 Chain A Residue 282 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hj8 Catechol 1,2-dioxygenase from the Gram-positive Rhodococcus opacus 1CP: Quantitative structure/activity relationship and the crystal structures of native enzyme and catechols adducts
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D80 V81 P105 Y106 Y162 Y196 R217 H220 H222
Binding residue
(residue number reindexed from 1)		D57 V58 P82 Y83 Y139 Y173 R194 H197 H199
Annotation score1
Binding affinityMOAD: Ki=1.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y162 Y196 R217 H220 H222
Catalytic site (residue number reindexed from 1) Y139 Y173 R194 H197 H199
Enzyme Commision number 1.13.11.1: catechol 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018576 catechol 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0009712 catechol-containing compound metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3hj8, PDBe:3hj8, PDBj:3hj8
PDBsum3hj8
PubMed20040374
UniProtP95607|CATA_RHOOP Catechol 1,2-dioxygenase (Fragment) (Gene Name=catA)

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