Structure of PDB 3hjs Chain A Binding Site BS02

Receptor Information
>3hjs Chain A (length=256) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGE
WPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMRE
EDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNL
RGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLI
VSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYN
FVLDPA
Ligand information
Ligand IDMCT
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyZBCATMYQYDCTIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)O)O
ACDLabs 10.04Oc1ccc(cc1O)C
CACTVS 3.341Cc1ccc(O)c(O)c1
FormulaC7 H8 O2
Name4-METHYLCATECHOL;
4-METHYL-1,2-BENZENEDIOL
ChEMBLCHEMBL158766
DrugBankDB04120
ZINCZINC000013512210
PDB chain3hjs Chain A Residue 283 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hjs 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.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D80 V81 P105 Y106 Y162 Y196 R217 H220 H222
Binding residue
(residue number reindexed from 1)		D56 V57 P81 Y82 Y138 Y172 R193 H196 H198
Annotation score1
Binding affinityMOAD: Ki=4uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y162 Y196 R217 H220 H222
Catalytic site (residue number reindexed from 1) Y138 Y172 R193 H196 H198
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
View graph for
Biological Process
External links
PDB RCSB:3hjs, PDBe:3hjs, PDBj:3hjs
PDBsum3hjs
PubMed20040374
UniProtP95607|CATA_RHOOP Catechol 1,2-dioxygenase (Fragment) (Gene Name=catA)

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