Magnesium 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:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium 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 Magnesium binding site number: 1; 2;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg301 b:47.1 occ:1.00 O B:HOH425 2.0 50.2 1.0 OD1 B:ASP64 2.0 49.9 1.0 O B:HOH407 2.1 46.0 1.0 O B:HOH459 2.1 53.0 1.0 OD2 B:ASP116 2.1 50.4 1.0 O B:HOH417 2.2 45.9 1.0 CG B:ASP64 3.0 51.6 1.0 CG B:ASP116 3.1 48.5 1.0 OD2 B:ASP64 3.3 51.5 1.0 OD1 B:ASP116 3.4 48.9 1.0 O B:HOH414 4.0 45.2 1.0 O B:CYS65 4.2 42.0 1.0 O B:HOH413 4.2 67.0 1.0 O B:HOH423 4.2 49.1 1.0 N B:CYS65 4.3 45.8 1.0 CB B:ASP64 4.4 46.1 1.0 CB B:ASP116 4.4 49.9 1.0 CE2 B:PHE121 4.7 44.9 1.0 CA B:ASP64 4.8 43.1 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg301 b:45.5 occ:1.00 OD1 D:ASP64 2.1 45.7 1.0 OD2 D:ASP116 2.1 47.4 1.0 O D:HOH457 2.1 46.3 1.0 O D:HOH406 2.1 47.9 1.0 O D:HOH418 2.1 38.2 1.0 O D:HOH405 2.2 46.0 1.0 CG D:ASP64 3.0 45.6 1.0 CG D:ASP116 3.1 46.4 1.0 OD2 D:ASP64 3.3 49.0 1.0 OD1 D:ASP116 3.4 41.2 1.0 O D:HOH413 4.0 39.9 1.0 O D:HOH407 4.1 41.0 1.0 O D:CYS65 4.3 44.0 1.0 N D:CYS65 4.3 42.7 1.0 CB D:ASP64 4.4 44.2 1.0 CB D:ASP116 4.4 43.5 1.0 O D:HOH411 4.4 43.5 1.0 CA D:ASP64 4.8 40.2 1.0 CE2 D:PHE121 4.8 43.9 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.