Structure of PDB 8agq Chain A Binding Site BS02

Receptor Information
>8agq Chain A (length=213) Species: 3694 (Populus trichocarpa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVKVYGPAVAVCPQRVMACLLEKGVEFDLVHVDLDSGEQKLPEFLLKQPF
GQVPVVEDGDFKLFESRAIIRYYAAKYEDRGPNLLGNTLEEKALVDQWLE
IEAHNFNDLVFNIVFQVVILPRIGQQGDSELVRTYEEKLEKVLDVYEKRL
SKSKYLAGDSFTLADLSHLPATRYLVNEAGLGHLVKDRKKLNAWWEDISS
RPAWKKLMNLAGF
Ligand information
Ligand IDM5O
InChIInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
InChIKeyPFTAWBLQPZVEMU-HIFRSBDPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O
CACTVS 3.385O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3
CACTVS 3.385O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
FormulaC15 H14 O6
Name(2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol;
(-)-catechin
ChEMBLCHEMBL200715
DrugBank
ZINCZINC000000119985
PDB chain8agq Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8agq The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis
Resolution1.093 Å
Binding residue
(original residue number in PDB)		A11 V12 L35 N108 F112 V115
Binding residue
(residue number reindexed from 1)		A10 V11 L34 N107 F111 V114
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0043295 glutathione binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0009407 toxin catabolic process
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:8agq, PDBe:8agq, PDBj:8agq
PDBsum8agq
PubMed37881531
UniProtB9MWW0

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