Magnesium in PDB 3mhr: 14-3-3 Sigma in Complex with Yap PS127-Peptide

The structure of 14-3-3 Sigma in Complex with Yap PS127-Peptide, PDB code: 3mhr was solved by B.Schumacher, M.Skwarczynska, R.Rose, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.62 / 1.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.270, 112.110, 62.850, 90.00, 90.00, 90.00
R / Rfree (%)	12.7 / 15.3

The structure of 14-3-3 Sigma in Complex with Yap PS127-Peptide also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Calcium	(Ca)	1 atom

The binding sites of Magnesium atom in the 14-3-3 Sigma in Complex with Yap PS127-Peptide (pdb code 3mhr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the 14-3-3 Sigma in Complex with Yap PS127-Peptide, PDB code: 3mhr:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg232 b:18.0 occ:1.00 O A:HOH276 2.4 53.5 1.0 O A:HOH453 2.4 31.6 1.0 OE1 A:GLU75 2.4 27.3 1.0 CD A:GLU75 3.6 26.3 1.0 O A:HOH508 4.4 96.2 1.0 CG A:GLU75 4.4 28.7 1.0 CB A:GLU75 4.5 25.7 1.0 OE2 A:GLU75 4.5 30.6 1.0 O A:GLY73 4.7 31.4 1.0 CA A:GLU75 5.0 24.8 1.0

Magnesium binding site 2 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg233 b:10.0 occ:0.50 O A:HOH353 2.3 14.4 0.5 OE1 A:GLU2 2.4 13.2 1.0 O A:HOH252 2.5 7.4 0.5 CD A:GLU2 3.4 10.5 1.0 OE2 A:GLU2 3.8 12.2 1.0 O A:HOH317 4.3 12.1 1.0 O A:HOH298 4.5 13.5 1.0 CG A:GLU2 4.7 9.2 1.0 CA A:GLU2 4.9 7.2 1.0 N A:ARG3 5.0 7.1 1.0

Magnesium binding site 3 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg234 b:32.5 occ:1.00 O A:ASP215 2.8 13.0 1.0 O A:HOH441 2.9 32.8 1.0 O P:HOH214 2.9 49.2 1.0 CD2 A:LEU218 3.5 23.1 0.5 CA A:ASP215 3.5 12.5 1.0 C A:ASP215 3.6 11.6 1.0 CD1 A:ILE219 3.8 17.5 0.5 CD1 A:ILE219 3.8 15.1 0.5 CB A:ASP215 3.9 14.0 1.0 CG1 A:ILE219 3.9 12.5 0.5 O P:HOH287 4.0 0.9 1.0 CG1 A:ILE219 4.0 10.8 0.5 CB A:LEU218 4.1 12.8 0.5 CB A:LEU218 4.2 13.0 0.5 CG A:LEU218 4.3 17.9 0.5 OD1 A:ASP215 4.3 23.7 1.0 CD2 A:LEU218 4.4 18.5 0.5 CG A:ASP215 4.5 19.8 1.0 CB A:PRO167 4.6 10.8 1.0 CG A:LEU218 4.7 18.6 0.5 CD1 A:LEU218 4.7 20.4 0.5 N A:SER216 4.8 10.1 1.0 CG A:PRO167 4.9 12.3 1.0 N A:ASP215 4.9 12.1 1.0 N A:ILE219 5.0 10.0 1.0 O A:LYS214 5.0 13.6 1.0

Magnesium binding site 4 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of 14-3-3 Sigma in Complex with Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg240 b:19.5 occ:1.00 O A:HOH283 2.4 61.5 1.0 OE1 A:GLN8 2.5 18.0 0.4 O A:HOH284 2.6 33.9 1.0 NE2 A:GLN8 2.8 13.0 0.6 CD A:GLN8 3.2 16.8 0.4 NE2 A:GLN8 3.3 17.5 0.4 CD A:GLN8 3.8 10.3 0.6 OE1 A:GLN8 4.1 13.3 0.6 O A:HOH344 4.5 17.3 1.0 O A:HOH312 4.5 24.6 1.0 CG A:GLN8 4.7 11.8 0.4 OG A:SER5 4.8 8.9 1.0

B.Schumacher, M.Skwarczynska, R.Rose, C.Ottmann. Structure of A 14-3-3[Sigma]-Yap Phosphopeptide Complex at 1.15 A Resolution Acta Crystallogr.,Sect.F V. 66 978 2010.
ISSN: ESSN 1744-3091
PubMed: 20823509
DOI: 10.1107/S1744309110025479