Structure of PDB 3hjq Chain A Binding Site BS02

Receptor Information
>3hjq 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 IDMBD
InChIInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChIKeyPGSWEKYNAOWQDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1O)O
CACTVS 3.341Cc1cccc(O)c1O
ACDLabs 10.04Oc1c(cccc1O)C
FormulaC7 H8 O2
Name3-METHYLCATECHOL;
3-METHYL-BENZENE-1,2-DIOL
ChEMBLCHEMBL1173328
DrugBankDB03454
ZINCZINC000013512198
PDB chain3hjq Chain A Residue 283 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hjq 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V81 I102 P105 Y106 Y162 R217 H220 H222
Binding residue
(residue number reindexed from 1)		V57 I78 P81 Y82 Y138 R193 H196 H198
Annotation score2
Binding affinityMOAD: Ki=6.5uM
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:3hjq, PDBe:3hjq, PDBj:3hjq
PDBsum3hjq
PubMed20040374
UniProtP95607|CATA_RHOOP Catechol 1,2-dioxygenase (Fragment) (Gene Name=catA)

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