Magnesium in PDB 6yia: 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide

The structure of 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide, PDB code: 6yia was solved by S.Kiehstaller, S.Graf, S.Hennig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.34 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.05, 111.6, 62.31, 90, 90, 90
R / Rfree (%)	14.5 / 18.2

The structure of 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Magnesium atom in the 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide (pdb code 6yia). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide, PDB code: 6yia:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the 14-3-3 Sigma in Complex with SMAD2 PS465 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 SMAD2 PS465 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:30.0 occ:1.00 OE1 A:GLU89 2.7 18.6 1.0 O A:HOH574 2.7 48.1 1.0 O A:VAL134 2.8 20.6 1.0 O A:HOH717 2.8 45.0 1.0 CD A:GLU89 3.4 18.1 1.0 OE2 A:GLU89 3.5 21.6 1.0 CG2 A:THR136 3.7 40.1 1.0 CZ2 A:TRP59 3.7 17.7 1.0 NH1 A:ARG85 3.7 22.1 1.0 C A:VAL134 3.8 18.1 1.0 O A:HOH551 3.9 39.6 1.0 O A:HOH459 4.1 57.3 1.0 CA A:VAL134 4.2 16.8 1.0 CB A:VAL134 4.3 16.6 1.0 CZ A:ARG85 4.4 21.1 1.0 NE1 A:TRP59 4.4 16.2 1.0 OG1 A:THR136 4.4 40.5 1.0 CE2 A:TRP59 4.4 16.6 1.0 O A:HOH545 4.4 39.8 1.0 O A:HOH722 4.6 52.3 1.0 O A:HOH645 4.7 55.3 1.0 CB A:THR136 4.7 39.3 1.0 CG A:GLU89 4.7 16.9 1.0 CH2 A:TRP59 4.7 18.4 1.0 NE A:ARG85 4.8 18.7 1.0 CD A:ARG85 4.8 18.6 1.0 N A:ALA135 4.9 18.6 1.0

Magnesium binding site 2 out of 5 in the 14-3-3 Sigma in Complex with SMAD2 PS465 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 SMAD2 PS465 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:26.8 occ:1.00 O A:HOH703 2.2 52.2 1.0 OE2 A:GLU75 2.4 76.5 1.0 O A:HOH729 2.4 55.1 1.0 O A:HOH660 2.5 44.2 1.0 O A:HOH653 2.5 50.9 1.0 CD A:GLU75 3.6 76.3 1.0 OE1 A:GLU75 4.4 77.0 1.0 CG A:GLU75 4.6 74.7 1.0 CB A:GLU75 4.7 73.0 1.0

Magnesium binding site 3 out of 5 in the 14-3-3 Sigma in Complex with SMAD2 PS465 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 SMAD2 PS465 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:15.8 occ:0.49 OE1 A:GLU2 2.3 16.8 0.7 O A:HOH649 2.6 47.2 1.0 O A:HOH641 2.6 48.9 1.0 O A:HOH594 2.6 20.8 1.0 CD A:GLU2 3.3 17.1 0.6 OE2 A:GLU2 3.7 19.7 1.0 O A:HOH562 4.2 20.4 1.0 O A:HOH672 4.4 75.9 1.0 O A:HOH622 4.5 20.0 1.0 CG A:GLU2 4.6 16.6 1.0 O A:HOH447 4.7 34.8 1.0 CA A:GLU2 4.8 13.4 1.0 CB A:GLU2 4.9 15.1 1.0 N A:ARG3 4.9 13.6 1.0

Magnesium binding site 4 out of 5 in the 14-3-3 Sigma in Complex with SMAD2 PS465 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 SMAD2 PS465 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:26.2 occ:1.00 O A:HOH613 2.8 41.2 1.0 O A:HOH599 3.0 48.9 1.0 N A:ASP21 3.1 13.3 1.0 C A:ARG18 3.3 15.0 1.0 N A:GLU20 3.4 14.5 0.5 N A:GLU20 3.4 13.5 0.6 CA A:ARG18 3.4 14.6 1.0 CB A:ARG18 3.4 15.5 1.0 CB A:GLU20 3.5 19.1 0.5 NE A:ARG18 3.5 18.9 1.0 CB A:GLU20 3.5 16.2 0.6 CG A:ASP21 3.6 17.8 1.0 O A:ARG18 3.6 13.8 1.0 OD1 A:ASP21 3.7 19.9 1.0 N A:TYR19 3.7 14.6 1.0 CA A:GLU20 3.8 15.7 0.5 CA A:GLU20 3.8 14.0 0.6 CD A:ARG18 3.8 20.1 1.0 O A:HOH650 3.8 71.7 1.0 CB A:ASP21 3.9 15.0 1.0 OD2 A:ASP21 3.9 18.7 1.0 C A:GLU20 3.9 14.7 0.5 C A:GLU20 3.9 13.7 0.6 CZ A:ARG18 4.0 19.2 1.0 CA A:ASP21 4.1 12.9 1.0 CG A:ARG18 4.2 17.7 1.0 C A:TYR19 4.3 13.3 1.0 NH2 A:ARG18 4.4 20.4 1.0 OE1 A:GLU20 4.5 29.4 0.5 O A:HOH611 4.5 46.1 1.0 CG A:GLU20 4.5 20.0 0.6 CG A:GLU20 4.6 23.3 0.5 NH1 A:ARG18 4.6 21.5 1.0 CA A:TYR19 4.6 14.3 1.0 N A:ARG18 4.8 16.4 1.0 O A:HOH531 4.8 50.4 1.0

Magnesium binding site 5 out of 5 in the 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of 14-3-3 Sigma in Complex with SMAD2 PS465 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:53.3 occ:1.00 OE1 A:GLU153 2.4 30.0 0.4 O A:HOH490 2.5 46.9 1.0 O A:HOH536 2.6 27.9 1.0 NZ A:LYS124 3.4 21.4 1.0 CD A:GLU153 3.7 28.7 0.4 CA A:ALA150 3.7 12.5 1.0 CE A:LYS124 3.8 17.8 1.0 N A:ALA150 3.8 12.7 1.0 OG A:SER149 3.9 18.9 0.7 CB A:ALA150 3.9 14.1 1.0 CD A:LYS124 4.0 14.9 1.0 C A:SER149 4.1 13.4 1.0 O A:SER149 4.3 14.3 1.0 OE2 A:GLU153 4.3 30.8 0.4 OE2 A:GLU153 4.3 26.1 0.6 CB A:SER149 4.4 17.4 0.7 CB A:SER149 4.4 16.0 0.3 CD2 A:LEU121 4.6 16.4 1.0 NA A:NA309 4.7 68.1 1.0 CG A:GLU153 4.8 24.3 0.4 O A:HOH627 4.8 65.1 1.0 O A:SER146 4.8 14.1 1.0 CA A:SER149 5.0 14.0 0.3 CA A:SER149 5.0 14.2 0.7

S.Graf, S.Kiehstaller, C.Ottmann, S.Hennig. Identification and Characterization of 14-3-3/Smad Protein-Protein-Interactions To Be Published.