Magnesium in PDB 4dhs: 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: 4dhs was solved by P.Thiel, L.Roeglin, O.Kohlbacher, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.47 / 1.74
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.960, 111.950, 62.310, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 19.3

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

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium atom in the Small-Molecule Inhibitors of 14-3-3 Protein-Protein Interactions From Virtual Screening (pdb code 4dhs). 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: 4dhs:
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:Mg301 b:7.6 occ:0.50 O A:HOH620 2.4 32.5 1.0 OE1 A:GLU2 2.4 16.7 1.0 O A:HOH449 2.5 17.6 1.0 CD A:GLU2 3.4 15.5 1.0 OE2 A:GLU2 3.8 13.5 1.0 O A:HOH436 4.3 12.3 1.0 O A:HOH463 4.5 14.4 1.0 O A:HOH404 4.7 46.2 1.0 CG A:GLU2 4.7 11.4 1.0 O A:HOH742 4.7 38.2 1.0 CA A:GLU2 4.8 9.7 1.0 N A:ARG3 4.9 8.9 1.0 O A:HOH412 5.0 25.2 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:Mg302 b:20.9 occ:1.00 O A:HOH561 2.1 24.8 1.0 O A:HOH656 2.4 41.5 1.0 OE2 A:GLU89 2.4 16.4 1.0 OE2 A:GLU86 2.4 14.8 0.4 OE1 A:GLU86 2.4 15.3 0.4 O A:HOH660 2.5 37.8 1.0 CD A:GLU86 2.8 13.2 0.4 CD A:GLU89 3.5 11.1 1.0 O A:HOH462 4.0 25.8 1.0 CG A:GLU89 4.1 11.6 1.0 O A:HOH525 4.2 29.2 1.0 CG A:GLU86 4.3 12.9 0.4 OE1 A:GLU89 4.4 12.8 1.0 NH1 A:ARG85 4.5 15.0 1.0 OE1 A:GLN93 4.5 14.0 1.0 NE2 A:GLN93 4.6 11.7 1.0 O A:HOH658 4.7 35.0 1.0 CB A:GLU89 4.8 11.0 1.0 OG1 A:THR90 4.9 13.3 1.0 CD A:GLN93 5.0 15.2 1.0 CG A:GLU86 5.0 12.7 0.6

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:Mg303 b:8.1 occ:1.00 O A:HOH623 2.2 22.8 1.0 O A:GLU110 2.2 12.8 1.0 O A:HOH624 2.3 25.8 1.0 OE1 A:GLU35 2.3 16.3 1.0 O A:HOH519 2.4 19.4 1.0 OE2 A:GLU35 2.8 21.6 1.0 CD A:GLU35 2.9 17.9 1.0 C A:GLU110 3.5 11.8 1.0 N A:GLY112 3.9 14.2 1.0 O A:HOH737 4.1 41.0 1.0 CA A:GLU110 4.3 10.8 0.5 CG A:GLU35 4.3 12.6 1.0 CA A:GLU110 4.3 11.1 0.5 N A:ALA111 4.4 10.4 1.0 CB A:GLU110 4.4 10.9 0.5 CA A:ALA111 4.5 11.2 1.0 O A:HOH625 4.5 26.0 1.0 CB A:GLU110 4.6 11.6 0.5 OE1 A:GLU110 4.6 11.2 0.5 O A:HOH630 4.6 33.9 1.0 C A:ALA111 4.6 12.4 1.0 CL A:CL305 4.7 48.7 1.0 CA A:GLY112 4.7 15.6 1.0 O A:HOH626 4.7 29.9 1.0 O A:HOH629 4.9 30.8 1.0 O A:HOH446 4.9 24.0 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