› 6eb2

X-ray diffraction
2.49Å resolution

HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

Released:
DOI: 10.2210/pdb6eb2/pdb
Model geometry
Fit model/data
PDB entry 6eb2 coloured by chain, front view.
PDB entry 6eb2 coloured by chain, side view.
PDB entry 6eb2 coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
Wilson TA, Koneru PC, Rebensburg SV, Lindenberger JJ, Kobe MJ, Cockroft NT, Adu-Ampratwum D, Larue RC, Kvaratskhelia M, Fuchs JR
ACS Med Chem Lett 10 215-220 (2019)
PMID: 30783506

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-123418 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pr160Gag-Pol Chain: A
Molecule details ›
Chain: A
Length: 183 amino acids
Theoretical weight: 20.33 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: F2WR52 (Residues: 50-212; Coverage: 57%)
Gene name: pol
Sequence domains: Integrase core domain
Structure domains: Ribonuclease H-like superfamily/Ribonuclease H

Ligands and Environments

1 bound ligand:
Ligand J3P 1 x J3P
1 modified residue:
Ligand CAF 2 x CAF

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P3121
Unit cell:
a: 72.097Å b: 72.097Å c: 66.427Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.208 0.203 0.248
Expression system: Escherichia coli BL21(DE3)

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Citations

3 review citations

Multifaceted HIV integrase functionalities and therapeutic strategies for their inhibition.
Engelman AN. (2019)
2 more

2 mentions without citation

An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
Wilson et al. (2019)
1 more