Structure of PDB 8cta Chain P Binding Site BS01

Receptor Information

>8cta Chain P (length=52) Species: 11676 (Human immunodeficiency virus 1)

IQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIR
DY

Ligand information

• Ligand ID: L3D
• InChI: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
• InChIKey: MIXIIJCBELCMCZ-VWLOTQADSA-N
• SMILES:
  CACTVS 3.385: Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C
  OpenEye OEToolkits 2.0.7: Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C
  CACTVS 3.385: Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O
  ACDLabs 12.01: Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5
• Formula: C27 H26 N2 O4
• Name: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
• ChEMBL: CHEMBL3259907
• ZINC: ZINC000169335815
• PDB chain: 8cta Chain M Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cta Structure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 angstrom resolution: Routes to inhibitor optimization.
• Resolution: 2.93 Å
• Binding residue (original residue number in PDB): W235 K266 I268
• Binding residue (residue number reindexed from 1): W16 K47 I49
• 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

External links

• PDB: RCSB:8cta, PDBe:8cta, PDBj:8cta
• PDBsum: 8cta
• PubMed: 36867659
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)