Structure of PDB 3rhb Chain A Binding Site BS01

Receptor Information

>3rhb Chain A (length=100) Species: 3702 (Arabidopsis thaliana)

SRMEESIRKTVTENTVVIYSKTWCSYCTEVKTLFKRLGVQPLVVELDQLG
PQGPQLQKVLERLTGQHTVPNVFVCGKHIGGCTDTVKLNRKGDLELMLAE

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: 3rhb Chain A Residue 114

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rhb Arabidopsis chloroplastic glutaredoxin c5 as a model to explore molecular determinants for iron-sulfur cluster binding into glutaredoxins.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): W28 C29 Y31 T73 V74 G86 C87 T88
• Binding residue (residue number reindexed from 1): W23 C24 Y26 T68 V69 G81 C82 T83
• Annotation score: 4

External links

• PDB: RCSB:3rhb, PDBe:3rhb, PDBj:3rhb
• PDBsum: 3rhb
• PubMed: 21632542
• UniProt: Q8GWS0|GRXC5_ARATH Glutaredoxin-C5, chloroplastic (Gene Name=GRXC5)