Magnesium in PDB 3t0m: Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening

The structure of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 3t0m was solved by P.Thiel, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.42 / 1.62
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.090, 112.300, 62.370, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19.8

The structure of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 3t0m). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 3t0m:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg237 b:45.2 occ:1.00 O A:THR228 2.5 31.0 1.0 OXT A:THR231 2.6 41.4 1.0 C A:THR231 3.6 39.9 1.0 C A:THR228 3.7 29.5 1.0 O A:HOH474 3.8 48.1 1.0 O A:THR231 4.0 41.7 1.0 CG2 A:THR228 4.2 32.5 1.0 CA A:THR228 4.4 28.8 1.0 N A:THR231 4.7 34.6 1.0 CA A:THR231 4.7 37.5 1.0 N A:LEU229 4.7 30.0 1.0 O A:LEU229 4.9 32.3 1.0 OG1 A:THR231 4.9 37.7 1.0 C A:LEU229 4.9 31.9 1.0 CA A:LEU229 4.9 31.3 1.0 CB A:THR228 5.0 30.1 1.0

Magnesium binding site 2 out of 3 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg238 b:8.6 occ:0.50 O A:HOH334 2.1 16.5 0.3 O A:HOH334 2.4 27.2 0.7 OE1 A:GLU2 2.7 20.1 1.0 O A:HOH338 2.7 20.5 1.0 CD A:GLU2 3.7 21.5 1.0 OE2 A:GLU2 4.1 18.7 1.0 O A:HOH257 4.3 18.5 1.0 O A:HOH475 4.4 52.4 1.0 O A:HOH390 4.6 17.1 1.0 CG A:GLU2 4.9 15.2 1.0 CA A:GLU2 5.0 11.7 1.0 N A:ARG3 5.0 10.2 1.0 O A:HOH345 5.0 30.2 1.0

Magnesium binding site 3 out of 3 in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg239 b:13.5 occ:1.00 OE1 A:GLU35 2.1 23.0 1.0 O A:GLU110 2.2 17.4 1.0 O A:HOH520 2.2 27.9 1.0 O A:HOH337 2.4 23.7 1.0 O A:HOH279 2.5 32.0 1.0 OE2 A:GLU35 2.7 31.0 1.0 CD A:GLU35 2.8 23.1 1.0 C A:GLU110 3.5 15.7 1.0 N A:GLY112 4.0 18.6 1.0 O A:HOH506 4.0 47.6 1.0 CA A:GLU110 4.3 13.9 0.7 CG A:GLU35 4.3 16.3 1.0 CA A:GLU110 4.3 14.2 0.3 N A:ALA111 4.4 13.3 1.0 CB A:GLU110 4.5 15.1 0.7 OE1 A:GLU110 4.5 22.2 0.7 O A:HOH336 4.5 33.2 1.0 CA A:ALA111 4.5 15.5 1.0 CB A:GLU110 4.6 14.7 0.3 O A:HOH519 4.6 50.5 1.0 C A:ALA111 4.7 16.5 1.0 CA A:GLY112 4.7 18.8 1.0 O A:HOH285 4.9 40.3 1.0 CL A:CL236 4.9 60.0 1.0

P.Thiel, L.Roglin, N.Meissner, S.Hennig, O.Kohlbacher, C.Ottmann. Virtual Screening and Experimental Validation Reveal Novel Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions. Chem.Commun.(Camb.) V. 49 8468 2013.
ISSN: ISSN 1359-7345
PubMed: 23939230
DOI: 10.1039/C3CC44612C