Structure of PDB 7wkl Chain D Binding Site BS02

Receptor Information
>7wkl Chain D (length=339) Species: 5062 (Aspergillus oryzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLGKIALEEAFALPRFEEKTRWWASLFSTDAETHVKEITDINKIRIEHA
DKHGVGYQILSYTAPGVQDIWDPVEAQALAVEINDYIAEQVRVNPDRFGA
FATLSMHNPKEAADELRRCVEKYGFKGALVNDTQRAGPDGDDMIFYDNAD
WDIFWQTCTELDVPFYMHPRNPTGTIYEKLWADRKWLVGPPLSFAHGVSL
HVLGMVTNGVFDRHPKLQIIMGHLGEHVPFDMWRINHWFEDRKKLLGLAE
TCKKTIRDYFAENIWITTSGHFSTTTLNFCMAEVGSDRILFSIDYPYETF
SDACEWFDNAELNGTDRLKIGRENAKKLFKLDSYKDSSA
Ligand information
Ligand IDCAQ
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
InChIKeyYCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)O
ACDLabs 10.04
CACTVS 3.341		Oc1ccccc1O
FormulaC6 H6 O2
NameCATECHOL;
1,2-DIHYDROXYBENZENE
ChEMBLCHEMBL280998
DrugBankDB02232
ZINCZINC000013512214
PDB chain7wkl Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wkl Molecular mechanism of reversible decarboxylase with efficient CO2 fixation
Resolution1.88 Å
Binding residue
(original residue number in PDB)		W23 F27 H167 F193 D293 Y296
Binding residue
(residue number reindexed from 1)		W24 F28 H168 F194 D294 Y297
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.1.46: o-pyrocatechuate decarboxylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016831 carboxy-lyase activity
GO:0050150 o-pyrocatechuate decarboxylase activity
Biological Process
GO:0019748 secondary metabolic process
GO:0043640 benzoate catabolic process via hydroxylation
Cellular Component
GO:0005575 cellular_component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wkl, PDBe:7wkl, PDBj:7wkl
PDBsum7wkl
PubMed
UniProtP80402|DBD23_ASPOR 2,3-dihydroxybenzoate decarboxylase (Gene Name=AO090005000447)

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