Magnesium in PDB 5qqc: Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N)

The structure of Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N), PDB code: 5qqc was solved by J.K.Petrick, E.R.Nelson, L.Muenzker, T.Krojer, A.Douangamath, J.Brandao-Neto, F.Von Delft, C.Dekker, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.09 / 1.62
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.681, 57.681, 396.512, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.7

The binding sites of Magnesium atom in the Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N) (pdb code 5qqc). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N), PDB code: 5qqc:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:25.5 occ:1.00 OD2 A:ASP102 2.0 32.4 1.0 O A:HOH514 2.1 44.8 1.0 CG A:ASP102 2.9 27.6 1.0 OD1 A:ASP102 3.1 32.3 1.0 NE2 A:GLN167 3.6 43.7 1.0 OE1 A:GLN167 3.9 41.5 1.0 CB A:ASP98 4.1 21.1 1.0 CD A:GLN167 4.2 42.6 1.0 OD2 A:ASP170 4.2 31.8 1.0 O A:HOH646 4.2 31.3 1.0 CB A:ASP102 4.3 24.5 1.0 CG A:ASP98 4.4 28.7 1.0 O A:ASP98 4.5 18.6 1.0 O A:HOH766 4.6 29.2 1.0 OD2 A:ASP98 4.7 33.8 1.0 CA A:ASP98 4.7 20.6 1.0 C A:ASP98 4.9 19.4 1.0 OD1 A:ASP98 4.9 29.1 1.0 NZ A:LYS273 5.0 45.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of T. Cruzi Fpps After Initial Refinement with No Ligand Modelled (Structure $N) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:22.7 occ:1.00 O A:HOH509 1.7 38.8 1.0 OD2 A:ASP250 1.9 50.4 1.0 O A:HOH511 2.0 35.5 1.0 O A:HOH652 2.1 39.8 1.0 CG A:ASP250 3.0 43.5 1.0 OD1 A:ASP250 3.3 49.6 1.0 O A:HOH522 3.4 43.8 1.0 OD1 A:ASP254 3.8 35.5 1.0 OD2 A:ASP268 4.0 36.4 1.0 NE2 A:GLN247 4.1 30.7 1.0 O A:ASP250 4.2 32.5 1.0 OD1 A:ASP268 4.3 32.5 1.0 CB A:ASP250 4.4 30.5 1.0 O A:HOH771 4.4 59.5 1.0 OD1 A:ASP251 4.4 29.9 1.0 CB A:ASP254 4.4 35.6 1.0 CG A:ASP254 4.5 39.1 1.0 C A:ASP250 4.5 34.0 1.0 CG A:ASP268 4.6 32.7 1.0 N A:ASP251 4.9 32.0 1.0

J.K.Petrick, L.Muenzker, F.Von Delft, W.Jahnke. Pandda Analysis Group Deposition of Ground-State Model - Fpps Screened Against the Dsi Fragment Library To Be Published.