Structure of PDB 8a0r Chain A Binding Site BS01

Receptor Information
>8a0r Chain A (length=215) Species: 3694 (Populus trichocarpa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVKLHGSWVSPFNYRVIWALKLKGVEFEHIVEDLTNKSELLLKYNPVYKK
IPVLVHGGKPIAESLVILEYIEETWPENPLLPTDPYERAMARFWIQYGAT
KTAAFGALFRASGEELEKAAKEVVEVLRVLEEQGLGDKKFFGGDSINLVD
ISFGLFTCWLEAIEEAAGVKVLEPSTLPRLHAWAQNFIEVPLIKENIPDY
DKLLLHMKGVREKMM
Ligand information
Ligand IDKML
InChIInChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
InChIKeyURFCJEUYXNAHFI-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccccc3
CACTVS 3.385Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
FormulaC15 H12 O4
Namepinocembrin;
(2~{S})-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one
ChEMBLCHEMBL399910
DrugBank
ZINCZINC000000073693
PDB chain8a0r Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a0r Biochemical and Structural Insights on the Poplar Tau Glutathione Transferase GSTU19 and 20 Paralogs Binding Flavonoids.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P13 F14 F107 L157 I165
Binding residue
(residue number reindexed from 1)		P11 F12 F105 L155 I163
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:8a0r, PDBe:8a0r, PDBj:8a0r
PDBsum8a0r
PubMed36032685
UniProtD2X9R3

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