Structure of PDB 8cbv Chain D Binding Site BS01

Receptor Information

>8cbv Chain D (length=143) Species: 11676 (Human immunodeficiency virus 1)

CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGVIESMNKELKKIIGQ
VRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQTK

Ligand information

• Ligand ID: U5S
• InChI: InChI=1S/C25H27FO4/c1-13-5-10-18(15-6-7-15)22(21(13)24(25(27)28)30-16-8-9-16)19-12-20(26)23-17(14(19)2)4-3-11-29-23/h5,10,12,15-16,24H,3-4,6-9,11H2,1-2H3,(H,27,28)/t24-/m0/s1
• InChIKey: TZYJXTQEMZMKAV-DEOSSOPVSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC5CC5)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5
• Formula: C25 H27 F O4
• Name: (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
• PDB chain: 8cbv Chain B Residue 506

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cbv Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): Q95 T125 A128 A129 W132
• Binding residue (residue number reindexed from 1): Q40 T70 A73 A74 W77
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.-
  2.7.7.49: RNA-directed DNA polymerase.
  2.7.7.7: DNA-directed DNA polymerase.
  3.1.-.-
  3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:8cbv, PDBe:8cbv, PDBj:8cbv
• PDBsum: 8cbv
• PubMed: 37310224
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)