Structure of PDB 6f6a Chain B Binding Site BS01

Receptor Information
>6f6a 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 IDCU5
InChIInChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1
InChIKeyFKAOWOSRYSMEBS-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1c(cc(c2c1OC(CC2=O)c3ccccc3)O)O
CACTVS 3.385COc1c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3
OpenEye OEToolkits 2.0.6COc1c(cc(c2c1O[C@@H](CC2=O)c3ccccc3)O)O
CACTVS 3.385COc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3
FormulaC16 H14 O5
NameS-Dihydrowogonin
ChEMBL
DrugBank
ZINCZINC000014807112
PDB chain6f6a Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f6a Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F14 P16 Y17 F123 R124 W127 F128 R171 V233
Binding residue
(residue number reindexed from 1)		F11 P13 Y14 F120 R121 W124 F125 R168 V230
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:6f6a, PDBe:6f6a, PDBj:6f6a
PDBsum6f6a
PubMed29855494
UniProtA0A384E145

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