Structure of PDB 3ir4 Chain A Binding Site BS01

Receptor Information

>3ir4 Chain A (length=218) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2)

SNAMKLYIYDHCPFCVKARMIFGLKNIPVELNVLQNDDEATPTRMIGQKM
VPILQKDDSRYLPESMDIVHYVDNLDGKPLLTGKRNPAIEEWLRKVNGYV
NQLLLPRFAKSAFDEFSTPAARQYFIRKKEASSGSFDNHLAHSAGLIKKI
GDDLRLLDKLIVQPNAVNGELSEDDIHLFPLLRNLTLVAGIHWPTKVADY
RDNMAKQTQINLLSSMAI

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: 3ir4 Chain A Residue 216

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ir4 1.2 Angstrom Crystal Structure of the Glutaredoxin 2 (grxB) from Salmonella typhimurium in complex with Glutathione.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): C9 F11 K46 M47 V48 E61 S62 K125
• Binding residue (residue number reindexed from 1): C12 F14 K49 M50 V51 E64 S65 K128
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3ir4, PDBe:3ir4, PDBj:3ir4
• PDBsum: 3ir4
• UniProt: Q7CQR3