Chlorine in PDB 8cbr: Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713

The structure of Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713, PDB code: 8cbr was solved by M.R.Singer, V.E.Pye, Z.Yu, P.Cherepanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.16 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.221, 65.172, 70.474, 90, 101.48, 90
R / Rfree (%)	17.7 / 21.1

The structure of Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713 (pdb code 8cbr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713, PDB code: 8cbr:

Chlorine binding site 1 out of 1 in the Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT148713 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:62.0 occ:1.00 N A:GLY247 3.1 68.3 1.0 N A:GLU246 3.4 83.7 1.0 N A:ALA248 3.4 54.8 1.0 CA A:GLY245 3.7 60.8 1.0 C A:GLY245 3.7 72.8 1.0 CA A:GLY247 3.8 66.8 1.0 C A:GLY247 4.0 64.5 1.0 C A:GLU246 4.1 81.1 1.0 CA A:GLU246 4.2 93.2 1.0 O A:ALA248 4.3 52.5 1.0 CA A:ALA248 4.4 55.0 1.0 CB A:ALA248 4.4 48.7 1.0 O A:GLY245 4.5 70.6 1.0 CB A:GLU246 4.6 106.7 1.0 N A:GLY245 4.7 59.3 1.0 C A:ALA248 4.8 48.4 1.0

D.Bonnard, E.Le Rouzic, M.R.Singer, Z.Yu, F.Le Strat, C.Batisse, J.Batisse, C.Amadori, S.Chasset, V.E.Pye, S.Emiliani, B.Ledoussal, M.Ruff, F.Moreau, P.Cherepanov, R.Benarousa. Biological and Structural Analyses of New Potent Allosteric Inhibitors of Hiv-1 Integrase Antimicrob.Agents Chemother. 2023.
ISSN: ESSN 1098-6596