Structure of PDB 8a1p Chain C Binding Site BS01

Receptor Information

>8a1p Chain C (length=50) Species: 11676 (Human immunodeficiency virus 1)

NFRVYYRDDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGK

Ligand information

• Ligand ID: LF0
• InChI: InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1
• InChIKey: ZFERZAMPQIXCPM-QHCPKHFHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C
  OpenEye OEToolkits 1.7.6: Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C
  ACDLabs 12.01: O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
  CACTVS 3.370: Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
  CACTVS 3.370: Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
• Formula: C25 H27 N O4
• Name: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
• ChEMBL: CHEMBL3287908
• ZINC: ZINC000095921378
• PDB chain: 8a1p Chain B Residue 604

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a1p The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): W235 K266
• Binding residue (residue number reindexed from 1): W12 K43
• 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:8a1p, PDBe:8a1p, PDBj:8a1p
• PDBsum: 8a1p
• PubMed: 36744954
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)