Structure of PDB 5lcz Chain B Binding Site BS01

Receptor Information

>5lcz Chain B (length=209) Species: 9606,10116

AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLM
FQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDMKERALIDMYSEGILD
LTEMIIQLVICPPDQREAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGN
RLTRVDIHLLELLLYVEEFDASLLTSFPLLKAFKSRISSLPNVKKFLQPG
SQRKPAMDA

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: 5lcz Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lcz Directed evolution of glutathione transferases towards a selective glutathione-binding site and improved oxidative stability.
• Resolution: 2.325 Å
• Binding residue (original residue number in PDB): D101 R131
• Binding residue (residue number reindexed from 1): D100 R130
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y9 R15 R20
• Catalytic site (residue number reindexed from 1): Y8 R14 R19
• Enzyme Commision number: 1.11.1.-
  2.5.1.18: glutathione transferase.
  5.3.3.-

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity

External links

• PDB: RCSB:5lcz, PDBe:5lcz, PDBj:5lcz
• PDBsum: 5lcz
• PubMed: 27612661
• UniProt: P04903;
  P08263|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)