Structure of PDB 8agq Chain A Binding Site BS01

Receptor Information

>8agq Chain A (length=213) Species: 3694 (Populus trichocarpa)

VVKVYGPAVAVCPQRVMACLLEKGVEFDLVHVDLDSGEQKLPEFLLKQPF
GQVPVVEDGDFKLFESRAIIRYYAAKYEDRGPNLLGNTLEEKALVDQWLE
IEAHNFNDLVFNIVFQVVILPRIGQQGDSELVRTYEEKLEKVLDVYEKRL
SKSKYLAGDSFTLADLSHLPATRYLVNEAGLGHLVKDRKKLNAWWEDISS
RPAWKKLMNLAGF

Ligand information

• Ligand ID: GSH
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 8agq Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8agq The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis
• Resolution: 1.093 Å
• Binding residue (original residue number in PDB): C13 Q40 K41 Q53 V54 E66 S67
• Binding residue (residue number reindexed from 1): C12 Q39 K40 Q52 V53 E65 S66
• Annotation score: 4

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

External links

• PDB: RCSB:8agq, PDBe:8agq, PDBj:8agq
• PDBsum: 8agq
• PubMed: 37881531
• UniProt: B9MWW0