› 7rmj

X-ray diffraction
2.27Å resolution

Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl)-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide

Released:
DOI: 10.2210/pdb7rmj/pdb
PDB entry 7rmj coloured by chain, front view.
PDB entry 7rmj coloured by chain, side view.
PDB entry 7rmj coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Bester SM, Adu-Ampratwum D, Annamalai AS, Wei G, Briganti L, Murphy BC, Haney R, Fuchs JR, Kvaratskhelia M
OpenAccess logo mBio e0180422 (2022)
PMID: 36190128

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-110322 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Gag protein Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 231 amino acids
Theoretical weight: 25.46 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: B6DRA0 (Residues: 133-363; Coverage: 57%)
Gene name: gag
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand 61F 3 x 61F
Ligand IOD 5 x IOD
Ligand CL 17 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 4.2.2
Spacegroup: P6
Unit cell:
a: 160.023Å b: 160.023Å c: 57.598Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.216 0.214 0.248
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

Highlights on the Development, Related Patents, and Prospects of Lenacapavir: The First-in-Class HIV-1 Capsid Inhibitor for the Treatment of Multi-Drug-Resistant HIV-1 Infection.
Dzinamarira et al. (2023)
3 more

1 mention without citation

Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir.
Bester et al. (2022)