Structure of PDB 3l4n Chain A Binding Site BS01

Receptor Information

>3l4n Chain A (length=113) Species: 559292 (Saccharomyces cerevisiae S288C)

FNVQKEYSLILDLSPIIIFSKSTCSYSKGMKELLENEYQFIPNYYIIELD
KHGHGEELQEYIKLVTGRGTVPNLLVNGVSRGGNEEIKKLHTQGKLLESL
QVWSDGKFSVEQR

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: 3l4n Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3l4n Structural and biochemical characterization of yeast monothiol glutaredoxin Grx6
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): K133 C136 Y138 Q171 T182 V183 G195 N196 E197
• Binding residue (residue number reindexed from 1): K21 C24 Y26 Q59 T70 V71 G83 N84 E85
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.8.1.7: glutathione-disulfide reductase.

External links

• PDB: RCSB:3l4n, PDBe:3l4n, PDBj:3l4n
• PDBsum: 3l4n
• PubMed: 20347849
• UniProt: Q12438|GLRX6_YEAST Monothiol glutaredoxin-6 (Gene Name=GRX6)