Structure of PDB 7u4n Chain B Binding Site BS02

Receptor Information

>7u4n Chain B (length=165) Species: 9606 (Homo sapiens)

DDWRCARSMHEFSAKDIDGHMVNLDKYRGFVCIVTNVASQCGKTEVNYTQ
LVDLHARYAECGLRILAFPCNQFGKQEPGSNEEIKEFAAGYNVKFDMFSK
ICVNGDDAHPLWKWMKIQPKGKGILGNAIKWNFTKFLIDKNGCVVKRYGP
MEEPLVIEKDLPHYF

Ligand information

• Ligand ID: L8X
• InChI: InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
• InChIKey: TXJZRSRTYPUYRW-NQIIRXRSSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COC(=O)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC(N2C(=O)CCl)C(=O)OC
  CACTVS 3.385: COC(=O)[CH]1Cc2c([nH]c3ccccc23)[CH](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
  OpenEye OEToolkits 2.0.7: COC(=O)c1ccc(cc1)[C@H]2c3c(c4ccccc4[nH]3)C[C@@H](N2C(=O)CCl)C(=O)OC
  CACTVS 3.385: COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
  ACDLabs 12.01: O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
• Formula: C23 H21 Cl N2 O5
• Name: methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
• ChEMBL: CHEMBL4747331
• ZINC: ZINC000002094071
• PDB chain: 7u4n Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7u4n Small-molecule allosteric inhibitors of GPX4.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): Y63 C66
• Binding residue (residue number reindexed from 1): Y58 C61
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.11.1.12: phospholipid-hydroperoxide glutathione peroxidase.
  1.11.1.9: glutathione peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity

Biological Process

• GO:0006979 response to oxidative stress

External links

• PDB: RCSB:7u4n, PDBe:7u4n, PDBj:7u4n
• PDBsum: 7u4n
• PubMed: 36423641
• UniProt: P36969|GPX4_HUMAN Phospholipid hydroperoxide glutathione peroxidase GPX4 (Gene Name=GPX4)