Structure of PDB 7dkp Chain A Binding Site BS01

Receptor Information

>7dkp Chain A (length=215) Species: 562 (Escherichia coli)

MKLYIYDHCPYCLKARMIFGLKNIPVELHVLLNDDAETPTRMVGQKQVPI
LQKDDSRYMPESMDIVHYVDKLDGKPLLTGKRSPAIEEWLRKVNGYANKL
LLPRFAKSAFDEFSTPAARKYFVDKKEASAGNFADLLAHSDGLIKNISDD
LRALDKLIVKPNAVNGELSEDDIQLFPLLRNLTLVAGINWPSRVADYRDN
MAKQTQINLLSSMAI

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: 7dkp Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dkp Crystal structure of E. coli Grx2 in complex with GSH at 1.45 A resolution
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): Y6 C9 Y11 K46 Q47 V48 E61 S62
• Binding residue (residue number reindexed from 1): Y6 C9 Y11 K46 Q47 V48 E61 S62
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0015038 glutathione disulfide oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:7dkp, PDBe:7dkp, PDBj:7dkp
• PDBsum: 7dkp
• UniProt: P0AC59|GLRX2_ECOLI Glutaredoxin 2 (Gene Name=grxB)