Structure of PDB 4mf6 Chain A Binding Site BS02

Receptor Information

>4mf6 Chain A (length=240) Species: 396598 (Paraburkholderia graminis C4D1M)

NLYFQSMTDLSAFPITKKWPAAHPERLQLYSLPTPNGVKVSIMLEETGLP
YEPHLVRFDTNDQLTPEFMSLNPNNKIPAIIDPNGPDGKPLPLFESGAIL
IYLADKTGQLIPQDAAGRYEAIQWVMFQMGGIGPMFGQLGFFHKFAGKEY
EDKRPRDRYVAESKRLLGVLEQRLEGREWILGDQYSIADIATFPWVRNLI
GFYEAGELVAIQDFPNVQRALAAFVARPAVVRGLDSPKRG

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: 4mf6 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mf6 Crystal structure of glutathione transferase BgramDRAFT_1843 from Burkholderia graminis, Target EFI-507289, with two glutathione molecules bound per one protein subunit
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): N30 G127 P128 W189
• Binding residue (residue number reindexed from 1): N36 G133 P134 W195
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): P29
• Catalytic site (residue number reindexed from 1): P35
• Enzyme Commision number: 1.8.4.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0016740 transferase activity

External links

• PDB: RCSB:4mf6, PDBe:4mf6, PDBj:4mf6
• PDBsum: 4mf6
• UniProt: B1FXZ2