Magnesium in PDB 5n5w: 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3, PDB code: 5n5w 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)	45.33 / 1.37
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.293, 112.286, 62.506, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 16.5

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3 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 Taz PS89 Peptide and Fragment NV3 (pdb code 5n5w). 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 and Fragment NV3, PDB code: 5n5w:
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 and Fragment NV3


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 and Fragment NV3 within 5.0Å range:

Magnesium binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3


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 and Fragment NV3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:20.0 occ:0.50 OE1 A:GLU2 2.4 19.4 1.0 O A:HOH412 2.4 19.8 1.0 CD A:GLU2 3.3 18.3 1.0 OE2 A:GLU2 3.6 17.9 1.0 HA A:GLU2 4.0 15.3 1.0 H A:ARG3 4.2 14.9 1.0 O A:HOH530 4.3 18.8 1.0 O A:HOH579 4.6 20.4 1.0 CG A:GLU2 4.6 15.5 1.0 HB3 A:GLU2 4.7 16.9 1.0 O A:HOH460 4.9 31.9 1.0 CA A:GLU2 4.9 12.8 1.0 HG2 A:GLU2 4.9 18.6 1.0 CB A:GLU2 5.0 14.1 1.0

Magnesium binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3


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 and Fragment NV3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg306 b:41.9 occ:1.00 O A:HOH593 2.5 35.0 1.0 OE1 A:GLN8 2.7 23.4 1.0 HE22 A:GLN8 3.4 27.8 1.0 CD A:GLN8 3.6 20.1 1.0 NE2 A:GLN8 3.9 23.1 1.0 O A:HOH569 4.5 30.7 1.0 HE21 A:GLN8 4.7 27.8 1.0 O A:HOH465 4.8 27.1 1.0 HA A:SER5 5.0 14.1 1.0 HB2 A:GLN8 5.0 18.0 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