Structure of PDB 8zha Chain A Binding Site BS01

Receptor Information

>8zha Chain A (length=143) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE))

CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPSMNKELKKII
GQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: A1L1W
• InChI: InChI=1S/C30H45NO4/c1-19-12-15-30(16-13-19)17-14-22-23(27(32)31-21-10-8-6-7-9-11-21)18-20(2)24(25(22)30)26(28(33)34)35-29(3,4)5/h18-19,21,26H,6-17H2,1-5H3,(H,31,32)(H,33,34)/t19-,26?,30-
• InChIKey: OJRZALXVPTWGHE-ZLGRQJJPSA-N
• SMILES:
  CACTVS 3.385: C[CH]1CC[C]2(CC1)CCc3c(cc(C)c([CH](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4
  OpenEye OEToolkits 2.0.7: Cc1cc(c2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCCCCC4
  CACTVS 3.385: C[C@@H]1CC[C@@]2(CC1)CCc3c(cc(C)c([C@H](OC(C)(C)C)C(O)=O)c23)C(=O)NC4CCCCCC4
  OpenEye OEToolkits 2.0.7: Cc1cc(c2c(c1C(C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C)C(=O)NC4CCCCCC4
• Formula: C30 H45 N O4
• Name: (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
• PDB chain: 8zha Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8zha Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): T124 T125 A128
• Binding residue (residue number reindexed from 1): T69 T70 A73
• Annotation score: 1

External links

• PDB: RCSB:8zha, PDBe:8zha, PDBj:8zha
• PDBsum: 8zha
• PubMed: 38942126
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)