Magnesium in PDB 5n75: 14-3-3 Sigma in Complex with Taz PS89 Peptide

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide, PDB code: 5n75 was solved by E.Sijbesma, S.Leysen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.39 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.176, 112.269, 62.820, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.6

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium atom in the 14-3-3 Sigma in Complex with Taz PS89 Peptide (pdb code 5n75). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the 14-3-3 Sigma in Complex with Taz PS89 Peptide, PDB code: 5n75:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 14-3-3 Sigma in Complex with Taz PS89 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:17.2 occ:1.00 OE1 A:GLU75 2.5 29.0 1.0 CD A:GLU75 3.7 31.7 1.0 HB2 A:GLU75 3.9 44.1 1.0 HA A:GLU75 4.5 59.6 1.0 OE2 A:GLU75 4.6 38.6 1.0 CB A:GLU75 4.6 36.7 1.0 CG A:GLU75 4.6 33.7 1.0 HG2 A:GLU75 4.7 40.5 1.0

Magnesium binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 14-3-3 Sigma in Complex with Taz PS89 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:9.3 occ:0.76 O A:HOH446 2.6 11.3 1.0 O A:HOH589 2.7 27.6 1.0 OE1 A:GLU2 2.7 12.2 1.0 O A:HOH599 3.0 26.9 1.0 CD A:GLU2 3.7 12.9 1.0 HA A:GLU2 4.1 10.1 1.0 OE2 A:GLU2 4.1 11.5 1.0 H A:ARG3 4.2 9.7 1.0 O A:HOH555 4.6 9.1 1.0 O A:HOH638 4.6 10.8 1.0 HB3 A:GLU2 4.9 9.1 1.0 CG A:GLU2 4.9 8.7 1.0 CA A:GLU2 4.9 8.4 1.0

Magnesium binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of 14-3-3 Sigma in Complex with Taz PS89 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:27.1 occ:1.00 O A:ASP215 2.8 12.8 1.0 HA A:ASP215 2.9 15.2 1.0 O A:HOH458 3.0 25.2 1.0 HB3 A:LEU218 3.1 16.0 1.0 OE1 P:GLN95 3.2 32.3 1.0 HD11 A:ILE219 3.2 29.6 1.0 HG12 A:ILE219 3.2 20.5 1.0 HD22 A:LEU218 3.2 39.4 1.0 HB3 A:ASP215 3.3 18.1 1.0 C A:ASP215 3.5 14.3 1.0 CA A:ASP215 3.5 12.7 1.0 HD13 A:LEU218 3.6 36.0 1.0 HE22 P:GLN95 3.8 60.9 1.0 CD1 A:ILE219 3.8 24.7 1.0 CG1 A:ILE219 3.9 17.1 1.0 HB3 A:PRO167 3.9 12.0 1.0 CB A:ASP215 3.9 15.1 1.0 HD13 A:ILE219 4.0 29.6 1.0 CB A:LEU218 4.0 13.4 1.0 CD P:GLN95 4.0 52.9 1.0 HG13 A:ILE219 4.1 20.5 1.0 CD2 A:LEU218 4.1 32.8 1.0 HB2 A:LEU218 4.2 16.0 1.0 NE2 P:GLN95 4.2 50.8 1.0 H A:ILE219 4.3 14.1 1.0 OD1 A:ASP215 4.4 15.1 1.0 CG A:LEU218 4.4 21.8 1.0 CD1 A:LEU218 4.4 30.0 1.0 HD23 P:LEU94 4.5 19.8 1.0 CG A:ASP215 4.5 16.6 1.0 HD23 A:LEU218 4.5 39.4 1.0 HD12 A:ILE219 4.7 29.6 1.0 HB2 A:ASP215 4.7 18.1 1.0 HG3 A:PRO167 4.7 13.7 1.0 N A:SER216 4.7 9.4 1.0 CB A:PRO167 4.8 10.0 1.0 HD21 A:LEU218 4.8 39.4 1.0 N A:ILE219 4.8 11.8 1.0 O A:LYS214 4.8 13.1 1.0 N A:ASP215 4.8 10.7 1.0 HA P:LEU94 4.8 24.1 1.0 HG3 P:PRO91 4.8 25.6 1.0 H P:GLN95 4.8 33.2 1.0 H A:LEU218 4.9 13.6 1.0 HG2 P:PRO91 4.9 25.6 1.0 HD12 A:LEU218 5.0 36.0 1.0 HD11 A:LEU218 5.0 36.0 1.0

E.Sijbesma, L.Skora, S.Leysen, L.Brunsveld, U.Koch, P.Nussbaumer, W.Jahnke, C.Ottmann. Identification of Two Secondary Ligand Binding Sites in 14-3-3 Proteins Using Fragment Screening. Biochemistry V. 56 3972 2017.
ISSN: ISSN 1520-4995
PubMed: 28681606
DOI: 10.1021/ACS.BIOCHEM.7B00153