Structure of PDB 6f69 Chain A Binding Site BS01

Receptor Information
>6f69 Chain A (length=241) Species: 5325 (Trametes versicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPL
KKIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPV
LRARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGF
AAGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARI
RQYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHH
Ligand information
Ligand IDCUH
InChIInChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
InChIKeyHTQNYBBTZSBWKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(c(O)c1O)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)c2ccc(c(c2O)O)O
FormulaC13 H10 O4
Name2,3,4-Trihydroxybenzophenone
ChEMBLCHEMBL1527
DrugBank
ZINCZINC000000225866
PDB chain6f69 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f69 Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
Resolution1.803 Å
Binding residue
(original residue number in PDB)		Y17 F123 W127 F128 F168 R171
Binding residue
(residue number reindexed from 1)		Y14 F120 W124 F125 F165 R168
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6f69, PDBe:6f69, PDBj:6f69
PDBsum6f69
PubMed29855494
UniProtA0A384E145

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