Structure of PDB 7nc5 Chain C Binding Site BS01

Receptor Information

>7nc5 Chain C (length=239) Species: 451804 (Aspergillus fumigatus A1163)

MSERPSDLVVNRLVLFVVKGTATSTHNTVKPLILLEELGVPHDIYVVEKV
SAPWFSEINPHKMVPAILDRSPDGRDTLRAWESTSTLMYIADAYDKDGTF
GGRNVQERSEINNWLTLHTAALGPTAKYWLYFYKLHPEKLPKTIEKLRSN
ITVQYDILERRLNEPGQQYLALKDRPTIADIATLPFAMKSTAELFGLEFE
KWPKLQEWSVRMGEREAVKRAWQRVAGFGHGEKEYGMLE

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: 7nc5 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nc5 Structural and Mechanistic Insights into C-S Bond Formation in Gliotoxin.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): S24 N27 M63 V64 E82 S83 K127
• Binding residue (residue number reindexed from 1): S24 N27 M63 V64 E82 S83 K127
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0140677 molecular function activator activity

External links

• PDB: RCSB:7nc5, PDBe:7nc5, PDBj:7nc5
• PDBsum: 7nc5
• PubMed: 33909314
• UniProt: B0Y813