Structure of PDB 8cbs Chain D Binding Site BS01

Receptor Information

>8cbs Chain D (length=144) Species: 11676 (Human immunodeficiency virus 1)

CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGGVIESMNKELKKIIG
QVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQTK

Ligand information

• Ligand ID: U5L
• InChI: InChI=1S/C26H32O4/c1-15-8-11-20(17-9-10-17)23(22(15)24(25(27)28)30-26(3,4)5)19-12-13-21-18(16(19)2)7-6-14-29-21/h8,11-13,17,24H,6-7,9-10,14H2,1-5H3,(H,27,28)/t24-/m0/s1
• InChIKey: QBUZBJOJZXBBCS-DEOSSOPVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2C)CCCO3)C4CC4
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
  CACTVS 3.385: Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2C)CCCO3)C4CC4
• Formula: C26 H32 O4
• Name: (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
• PDB chain: 8cbs Chain B Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cbs Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q95 L102 T125 A129 W132
• Binding residue (residue number reindexed from 1): Q40 L47 T70 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:8cbs, PDBe:8cbs, PDBj:8cbs
• PDBsum: 8cbs
• PubMed: 37310224
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)