Structure of PDB 3d5j Chain B Binding Site BS01

Receptor Information

>3d5j Chain B (length=107) Species: 4932 (Saccharomyces cerevisiae)

VSQETVAHVKDLIGQKEVFVAAKTYCPYSKATLSTLFQELNVPKSKALVL
ELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLA
EILKPVF

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: 3d5j Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3d5j Structural aspects of the distinct biochemical properties of glutaredoxin 1 and glutaredoxin 2 from Saccharomyces cerevisiae.
• Resolution: 1.91 Å
• Binding residue (original residue number in PDB): C27 Y29 T74 V75 G87 N88 S89
• Binding residue (residue number reindexed from 1): C26 Y28 T73 V74 G86 N87 S88
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.11.1.9: glutathione peroxidase.
  2.5.1.18: glutathione transferase.

External links

• PDB: RCSB:3d5j, PDBe:3d5j, PDBj:3d5j
• PDBsum: 3d5j
• PubMed: 18992757
• UniProt: P17695|GLRX2_YEAST Glutaredoxin-2 (Gene Name=GRX2)