Structure of PDB 7zvp Chain A Binding Site BS01

Receptor Information

>7zvp Chain A (length=216) Species: 3694 (Populus trichocarpa)

ADVKLHGFWASPFSYRVIWALKLKGVEFEYIEEDLANKSELLLKYNPVYK
QIPVFVHGGKPIAESLVILEYIEETWPENPLLPTDPYERAMARFWIQYGA
TKSAAFGALFRASGEELEKAAKEVVEVLRVLQEQGLGDKKFFGGDSINLV
DISYGLFVYWLAAIEDIVGVKVLEPSTLPRLHAWAQNFIEVPLIKENHPD
NDKLLLHMKGVREKMM

Ligand information

• Ligand ID: GS8
• InChI: InChI=1S/C10H17N3O7S/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)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: PFXSQLOWBQWLCX-WDSKDSINSA-N
• SMILES:
  CACTVS 3.385: N[C@@H](CCC(=O)N[C@@H](CSO)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.9.2: C(CC(=O)NC(CSO)C(=O)NCC(=O)O)C(C(=O)O)N
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CSO
  OpenEye OEToolkits 1.9.2: C(CC(=O)N[C@@H](CSO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.385: N[CH](CCC(=O)N[CH](CSO)C(=O)NCC(O)=O)C(O)=O
• Formula: C10 H17 N3 O7 S
• Name: S-Hydroxy-Glutathione
• ZINC: ZINC000219973738
• PDB chain: 7zvp Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zvp Biochemical and Structural Insights on the Poplar Tau Glutathione Transferase GSTU19 and 20 Paralogs Binding Flavonoids.
• Resolution: 1.61 Å
• Binding residue (original residue number in PDB): S12 F14 K39 Q52 I53 E65 S66
• Binding residue (residue number reindexed from 1): S11 F13 K38 Q51 I52 E64 S65
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006749 glutathione metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:7zvp, PDBe:7zvp, PDBj:7zvp
• PDBsum: 7zvp
• PubMed: 36032685
• UniProt: B9HKX9