Structure of PDB 8cbt Chain B Binding Site BS01

Receptor Information

>8cbt Chain B (length=140) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGVIESMNKELKKIIGQV
RDQAEHLKTAVQMAVFIHNKKRKGGYSAGERIVDIIATDI

Ligand information

• Ligand ID: W2Q
• InChI: InChI=1S/C24H26O4/c1-14-4-10-19(15-5-6-15)22(21(14)23(24(25)26)28-18-8-9-18)17-7-11-20-16(13-17)3-2-12-27-20/h4,7,10-11,13,15,18,23H,2-3,5-6,8-9,12H2,1H3,(H,25,26)/t23-/m0/s1
• InChIKey: IJYFYODKNOUTEK-QHCPKHFHSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC5CC5)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1C(C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)c3ccc4c(c3)CCCO4)C5CC5
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC5CC5)C(O)=O
• Formula: C24 H26 O4
• Name: (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
• PDB chain: 8cbt Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cbt Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
• Resolution: 2.14 Å
• Binding residue (original residue number in PDB): A169 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): A104 E105 H106 T109 M113
• 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:8cbt, PDBe:8cbt, PDBj:8cbt
• PDBsum: 8cbt
• PubMed: 37310224
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)