Magnesium in PDB 6y44: 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide

The structure of 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide, PDB code: 6y44 was solved by A.Ballone, R.A.Lau, F.P.A.Zweipfenning, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 1.71
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.769, 111.627, 62.792, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.2

The structure of 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide also contains other interesting chemical elements:

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

The binding sites of Magnesium atom in the 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide (pdb code 6y44). 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 Phosphorylated SOS1 Peptide, PDB code: 6y44:
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 Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:29.2 occ:0.00 O A:HOH417 2.3 28.2 1.0 OE1 A:GLU2 2.4 28.9 1.0 CD A:GLU2 3.2 35.3 1.0 OE2 A:GLU2 3.6 32.1 1.0 O A:HOH501 4.3 25.9 1.0 O A:HOH611 4.3 29.4 1.0 CG A:GLU2 4.5 25.6 1.0 CA A:GLU2 4.9 27.0 1.0 CB A:GLU2 4.9 26.8 1.0 N A:ARG3 5.0 20.8 1.0

Magnesium binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:35.5 occ:0.00 O A:HOH590 2.2 49.2 1.0 O A:ASP215 2.8 27.5 1.0 O A:HOH401 2.9 51.2 1.0 O P:HOH206 3.4 50.9 1.0 CA A:ASP215 3.4 32.8 1.0 C A:ASP215 3.5 29.3 1.0 CD1 A:ILE219 3.8 29.0 0.2 CB A:ASP215 3.8 35.1 1.0 CD1 A:ILE219 3.8 30.5 0.8 CG1 A:ILE219 3.8 28.1 0.2 CG1 A:ILE219 4.0 28.4 0.8 OD1 A:ASP215 4.0 38.7 1.0 CD2 A:LEU218 4.2 45.9 1.0 CB A:LEU218 4.2 27.9 1.0 CG A:ASP215 4.3 34.2 1.0 CG A:LEU218 4.6 45.2 1.0 N A:SER216 4.7 27.9 1.0 CB A:PRO167 4.8 24.6 1.0 N A:ASP215 4.8 28.0 1.0 O A:LYS214 4.8 31.1 1.0 CD1 A:LEU218 4.9 46.2 1.0 N A:ILE219 4.9 25.2 1.0

Magnesium binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg308 b:44.7 occ:0.00 O A:HOH480 4.5 31.3 1.0 OG A:SER5 4.8 26.8 1.0

A.Ballone, R.A.Lau, F.P.A.Zweipfenning, C.Ottmann. A New Soaking Procedure For X-Ray Crystallographic Structural Determination of Protein-Peptide Complexes. Acta Crystallogr.,Sect.F V. 76 501 2020.
ISSN: ESSN 2053-230X
PubMed: 33006579
DOI: 10.1107/S2053230X2001122X