Structure of PDB 8cbr Chain D Binding Site BS01

Receptor Information

>8cbr Chain D (length=142) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGGVIESMNKELKKIIGQ
VRDQAEHLKTAVQMAVFIHNKKRGYSAGERIVDIIATDIQTK

Ligand information

• Ligand ID: RWR
• InChI: InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
• InChIKey: UDFCYQOJPMKLMT-QHCPKHFHSA-N
• SMILES:
  OpenEye OEToolkits 3.1.0.0: Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
  OpenEye OEToolkits 3.1.0.0: Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
• Formula: C25 H30 O4
• Name: (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
• PDB chain: 8cbr Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cbr Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): A169 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): A105 E106 H107 T110 M114
• 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:8cbr, PDBe:8cbr, PDBj:8cbr
• PDBsum: 8cbr
• PubMed: 37310224
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)