Structure of PDB 4i97 Chain A Binding Site BS01

Receptor Information

>4i97 Chain A (length=207) Species: 928823 (Scaptomyza nigrita)

ADLYYLPGSSPCRSVIMVAKAIGLELNKKLLDLSTGEHLKPEFVKINPQH
TIPTLVDNGFALWESRAILVYLVEKYGKTDSLYPKCPKKRAVINQRLYFD
MGTLYQSFANYYYPQVFAKAPADPELYKKMEAAVEFLNTFLEGQTYAAGD
SLTIADIALLATMSSFEVAGYDFSKYENVNKWYANAKKVTPGWDENWAGC
QEFKKYF

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: 4i97 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4i97 Evolution of herbivory by adaption in an ancient detoxification pathway
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): H39 H51 T52 I53 E65 S66
• Binding residue (residue number reindexed from 1): H38 H50 T51 I52 E64 S65
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S10
• Catalytic site (residue number reindexed from 1): S9

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:4i97, PDBe:4i97, PDBj:4i97
• PDBsum: 4i97
• UniProt: R4S8C5