Structure of PDB 3i4y Chain A Binding Site BS02

Receptor Information
>3i4y 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 ID35C
InChIInChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
InChIKeyXSXYVLIPQMXCBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(cc(c(c1O)O)Cl)Cl
CACTVS 3.352Oc1cc(Cl)cc(Cl)c1O
ACDLabs 11.02Clc1cc(Cl)cc(O)c1O
FormulaC6 H4 Cl2 O2
Name3,5-dichlorobenzene-1,2-diol
ChEMBL
DrugBank
ZINCZINC000000404074
PDB chain3i4y Chain A Residue 1 [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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PDB3i4y 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.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L77 V81 I102 P105 Y106 Y162 Y196 R217 H222
Binding residue
(residue number reindexed from 1)		L53 V57 I78 P81 Y82 Y138 Y172 R193 H198
Annotation score1
Binding affinityMOAD: Ki=0.09uM
PDBbind-CN: -logKd/Ki=7.05,Ki=0.09uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3i4y, PDBe:3i4y, PDBj:3i4y
PDBsum3i4y
PubMed20040374
UniProtP95607|CATA_RHOOP Catechol 1,2-dioxygenase (Fragment) (Gene Name=catA)

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