Structure of PDB 7odm Chain AAA Binding Site BS01

Receptor Information

>7odm Chain AAA (length=215) Species: 81473 (Alopecurus myosuroides)

APVKVFGPAMSTNVARVTLCLEEVGAEYEVVNIDFNTMEHKSPEHLARNP
FGQIPAFQDGDLLLWESRAISKYVLRKYKTDEVDLLRESNLEEAAMVDVW
TEVDAHTYNPALSPIVSQCLFNPMMRGLPTDEKVVAESLEKLKKVLEVYE
ARLSKHSYLAGDFVSFADLNHFPYTFYFMATPHAALFDSYPHVKAWWDRL
MARPAVKKIAATMVP

Ligand information

• Ligand ID: VDW
• 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)/p+1/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-O
• SMILES:
  CACTVS 3.385: [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+]
  CACTVS 3.385: [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+]
• Formula: C10 H18 N3 O6 S
• Name: [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
• PDB chain: 7odm Chain AAA Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7odm Flavonoid-based inhibitors of the Phi-class glutathione transferase from black-grass to combat multiple herbicide resistance.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): N14 F36 K42 Q54 I55 E67 S68
• Binding residue (residue number reindexed from 1): N13 F35 K41 Q53 I54 E66 S67
• Annotation score: 4

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:0043295 glutathione binding

Biological Process

• GO:0006749 glutathione metabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:7odm, PDBe:7odm, PDBj:7odm
• PDBsum: 7odm
• PubMed: 34643629
• UniProt: Q9ZS17