Structure of PDB 6f68 Chain B Binding Site BS01

Receptor Information
>6f68 Chain B (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 ID4EU
InChIInChI=1S/C13H10O4/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h1-7,14-16H
InChIKeyOKJFKPFBSPZTAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)C(=O)c2ccc(O)cc2O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)c2ccc(cc2O)O)O
ACDLabs 12.01O=C(c1ccc(cc1O)O)c2ccc(cc2)O
FormulaC13 H10 O4
Name(2,4-dihydroxyphenyl)(4-hydroxyphenyl)methanone
ChEMBLCHEMBL1905072
DrugBank
ZINCZINC000000037292
PDB chain6f68 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f68 Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
Resolution1.696 Å
Binding residue
(original residue number in PDB)		Y17 F123 W127 F128 F168 M172 Y175
Binding residue
(residue number reindexed from 1)		Y14 F120 W124 F125 F165 M169 Y172
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:6f68, PDBe:6f68, PDBj:6f68
PDBsum6f68
PubMed29855494
UniProtA0A384E145

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