Structure of PDB 3o6r Chain A Binding Site BS02

Receptor Information
>3o6r 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]
ANTRVIELFDEFTDLIRDFIVRHEITTPEYETIMQYMISVGEAGEWPLWL
DAFFETTVDSVSYGKGNWTSSAIQGPFFKEGAPLLTGKPATLPMRADEPG
DRMRFTGSVRDTSGTPITGAVIDVWHSTNDGNYSFFSPALPDQYLLRGRV
VPAEDGSIEFHSIRPVPYEIPKAGPTGQLMNSYLGRHSWRPAHIHIRITA
DGYRPLITQLYFEGDPYLDSDSCSAVKSELVLPVNKIDIDGETWQLVDFN
FILQHN
Ligand information
Ligand IDPYG
InChIInChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
InChIKeyWQGWDDDVZFFDIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)O
ACDLabs 10.04
CACTVS 3.341		Oc1cccc(O)c1O
FormulaC6 H6 O3
NameBENZENE-1,2,3-TRIOL;
PYROGALLOL
ChEMBLCHEMBL307145
DrugBank
ZINCZINC000000330141
PDB chain3o6r Chain A Residue 258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o6r X-ray structures of 4-chlorocatechol 1,2-dioxygenase adducts with substituted catechols: new perspectives in the molecular basis of intradiol ring cleaving dioxygenases specificity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		P77 F78 Y134 Y169 H194 H196 C224
Binding residue
(residue number reindexed from 1)		P76 F77 Y133 Y168 H193 H195 C223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y134 Y169 R191 H194 H196
Catalytic site (residue number reindexed from 1) Y133 Y168 R190 H193 H195
Enzyme Commision number 1.13.11.-
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:3o6r, PDBe:3o6r, PDBj:3o6r
PDBsum3o6r
PubMed23261399
UniProtO67987|CLCA_RHOOP Chlorocatechol 1,2-dioxygenase (Gene Name=clcA)

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