Structure of PDB 8a0i Chain A Binding Site BS01

Receptor Information
>8a0i 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 IDCNZ
InChIInChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t18-,19-/m0/s1
InChIKeyJIZFTRGOFNRYSA-OALUTQOASA-O
SMILES
SoftwareSMILES
CACTVS 3.385[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.385[NH3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC24 H28 N3 O7 S
NameL-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
ChEMBL
DrugBank
ZINC
PDB chain8a0i 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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PDB8a0i Biochemical and Structural Insights on the Poplar Tau Glutathione Transferase GSTU19 and 20 Paralogs Binding Flavonoids.
Resolution1.624 Å
Binding residue
(original residue number in PDB)		S12 F14 L36 K52 I53 E65 S66 G108 F111 I165 M209 M216
Binding residue
(residue number reindexed from 1)		S10 F12 L34 K50 I51 E63 S64 G106 F109 I163 M207 M214
Annotation score2
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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Biological Process
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Cellular Component
External links
PDB RCSB:8a0i, PDBe:8a0i, PDBj:8a0i
PDBsum8a0i
PubMed36032685
UniProtD2X9R3

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