Structure of PDB 2wul Chain C Binding Site BS01

Receptor Information

>2wul Chain C (length=109) Species: 9606 (Homo sapiens)

GSAEQLDALVKKDKVVVFLKGTPEQPQCGFSNAVVQILRLHGVRDYAAYN
VLDDPELRQGIKDYSNWPTIPQVYLNGEFVGGCDILLQMHQNGDLVEELK
KLGIHSALL

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: 2wul Chain C Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wul The Crystal Structure of Human Glrx5: Iron Sulphur Cluster Coordination, Tetrameric Assembly and Monomer Activity.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): K59 F69 R97 K101 T108 I109 G121 C122 D123
• Binding residue (residue number reindexed from 1): K20 F30 R58 K62 T69 I70 G82 C83 D84
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0015036 disulfide oxidoreductase activity

External links

• PDB: RCSB:2wul, PDBe:2wul, PDBj:2wul
• PDBsum: 2wul
• PubMed: 21029046
• UniProt: Q86SX6|GLRX5_HUMAN Glutaredoxin-related protein 5, mitochondrial (Gene Name=GLRX5)