Chlorine in PDB 8buv: Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3

The structure of Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3, PDB code: 8buv was solved by M.R.Singer, V.E.Pye, N.J.Cook, P.Cherepanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.29 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.84, 65.16, 69.79, 90, 99.9, 90
R / Rfree (%)	21.5 / 24.7

The structure of Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3 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 Ledgin 3 (pdb code 8buv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3, PDB code: 8buv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3


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 Ledgin 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:49.5 occ:1.00 CL B:723306 0.0 49.5 1.0 C14 B:723306 1.8 47.6 1.0 C13 B:723306 2.8 45.9 1.0 C15 B:723306 2.8 48.7 1.0 CB C:TYR226 3.5 55.7 1.0 CG2 D:THR124 3.6 51.3 1.0 CB D:ALA128 3.6 43.8 1.0 CG C:TYR226 3.7 54.3 1.0 O D:THR124 3.9 45.0 1.0 CD1 C:TYR226 4.0 53.2 1.0 C16 B:723306 4.1 49.7 1.0 C5 B:723306 4.1 45.1 1.0 CD C:LYS266 4.2 52.5 1.0 CD1 C:ILE268 4.2 50.6 1.0 CD2 C:TYR226 4.3 55.5 1.0 C D:THR124 4.3 46.5 1.0 CB C:TRP235 4.3 55.8 1.0 CG C:TRP235 4.5 56.9 1.0 CB D:THR124 4.5 48.1 1.0 CA D:THR125 4.6 46.1 1.0 C6 B:723306 4.6 46.7 1.0 N D:THR125 4.6 42.5 1.0 CE1 C:TYR226 4.8 52.7 1.0 CD2 C:TRP235 4.8 59.2 1.0 CA D:ALA128 4.9 42.5 1.0 CB C:LYS266 4.9 55.0 1.0 CA C:TYR226 5.0 56.0 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl303 b:40.0 occ:1.00 CL D:723303 0.0 40.0 1.0 C14 D:723303 1.8 40.0 1.0 C15 D:723303 2.8 43.8 1.0 C13 D:723303 2.8 43.8 1.0 CG A:TYR226 3.5 47.8 1.0 CB A:TYR226 3.5 45.4 1.0 CD2 A:TYR226 3.5 43.6 1.0 CB B:ALA128 3.5 41.9 1.0 CG2 B:THR124 3.8 46.7 1.0 O B:THR124 3.9 44.3 1.0 CD1 A:ILE268 4.0 50.2 1.0 C16 D:723303 4.0 45.5 1.0 C5 D:723303 4.1 45.4 1.0 CE2 A:TYR226 4.3 48.6 1.0 C B:THR124 4.3 44.3 1.0 CD1 A:TYR226 4.3 50.2 1.0 CA B:THR125 4.3 41.0 1.0 N B:THR125 4.5 42.5 1.0 C6 D:723303 4.6 45.2 1.0 CD A:LYS266 4.6 49.8 1.0 CB B:THR124 4.7 48.5 1.0 CG A:TRP235 4.8 51.8 1.0 CB A:TRP235 4.8 52.7 1.0 CA B:ALA128 4.8 39.0 1.0 CB A:LYS266 4.8 46.5 1.0 CD2 A:TRP235 4.9 50.4 1.0 CZ A:TYR226 4.9 50.3 1.0 CE1 A:TYR226 4.9 47.8 1.0 CA A:TYR226 4.9 43.4 1.0

M.R.Singer, P.Cherepanov. Hiv-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor Ledgin 3 To Be Published.