Magnesium in PDB 3t0l: 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: 3t0l 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)	45.62 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.440, 112.790, 62.650, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19

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

Fluorine	(F)	3 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Magnesium atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 3t0l). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening, PDB code: 3t0l:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 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:Mg238 b:14.3 occ:0.50 O A:HOH374 2.2 24.7 0.5 OE1 A:GLU2 2.4 21.1 1.0 O A:HOH517 2.5 22.6 1.0 O A:HOH374 2.8 23.8 0.5 CD A:GLU2 3.4 21.1 1.0 OE2 A:GLU2 3.8 20.8 1.0 O A:HOH572 4.4 18.7 1.0 O A:HOH281 4.4 43.9 1.0 O A:HOH504 4.5 21.2 1.0 CG A:GLU2 4.7 16.5 1.0 CA A:GLU2 4.9 14.2 1.0 N A:ARG3 4.9 13.4 1.0 O A:HOH418 4.9 31.0 1.0

Magnesium binding site 2 out of 2 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:Mg239 b:15.9 occ:1.00 O A:GLU110 2.2 19.6 1.0 O A:HOH437 2.3 34.8 1.0 O A:HOH288 2.3 29.4 1.0 OE1 A:GLU35 2.3 25.3 1.0 O A:HOH323 2.4 24.8 1.0 OE2 A:GLU35 2.7 33.1 1.0 CD A:GLU35 2.8 28.1 1.0 C A:GLU110 3.5 17.5 1.0 N A:GLY112 4.0 21.4 1.0 O A:HOH402 4.0 52.8 1.0 CA A:GLU110 4.3 16.2 0.5 CG A:GLU35 4.3 19.2 1.0 CA A:GLU110 4.4 16.9 0.5 CB A:GLU110 4.4 15.9 0.5 N A:ALA111 4.5 17.0 1.0 CA A:ALA111 4.6 19.1 1.0 OE1 A:GLU110 4.6 20.4 0.5 O A:HOH485 4.6 33.1 1.0 CB A:GLU110 4.6 17.3 0.5 C A:ALA111 4.7 19.6 1.0 CA A:GLY112 4.8 21.3 1.0 CL A:CL236 4.9 63.4 1.0 O A:HOH403 5.0 33.8 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