Structure of PDB 2ht9 Chain B Binding Site BS03

Receptor Information

>2ht9 Chain B (length=111) Species: 9606 (Homo sapiens)

TAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLE
YGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQC
YLKKSKRKEFQ

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: 2ht9 Chain B Residue 1200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ht9 Reversible sequestration of active site cysteines in a 2Fe-2S-bridged dimer provides a mechanism for glutaredoxin 2 regulation in human mitochondria
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K34 C37 Y39 Q69 T80 V81 G93 A94 T95
• Binding residue (residue number reindexed from 1): K21 C24 Y26 Q56 T67 V68 G80 A81 T82
• Annotation score: 4

External links

• PDB: RCSB:2ht9, PDBe:2ht9, PDBj:2ht9
• PDBsum: 2ht9
• PubMed: 17121859
• UniProt: Q9NS18|GLRX2_HUMAN Glutaredoxin-2, mitochondrial (Gene Name=GLRX2)