Magnesium in PDB 5n5r: 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV1

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV1, PDB code: 5n5r 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)	41.74 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.962, 111.974, 62.630, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.2

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV1 (pdb code 5n5r). 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 NV1, PDB code: 5n5r:
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 NV1


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 NV1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:6.2 occ:1.00 O A:HOH504 2.1 25.4 1.0 OE2 A:GLU188 2.3 20.6 1.0 HG2 A:GLU188 3.3 20.5 1.0 CD A:GLU188 3.4 20.3 1.0 CG A:GLU188 3.8 17.0 1.0 HG3 A:GLU188 4.2 20.5 1.0 OE1 A:GLU188 4.4 16.3 1.0 O A:HOH646 4.5 25.3 1.0 O A:HOH581 5.0 21.3 1.0

Magnesium binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV1


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 NV1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:17.7 occ:1.00 O A:HOH449 2.1 33.5 1.0 O A:HOH577 2.1 30.8 1.0 O A:HOH426 2.1 19.9 1.0 OE2 A:GLU89 2.3 16.4 1.0 CD A:GLU89 3.4 11.1 1.0 HG2 A:GLU89 3.6 13.6 1.0 HG2 A:GLU86 3.7 19.1 1.0 HH12 A:ARG85 3.8 19.7 1.0 O A:HOH523 4.0 24.9 1.0 HE22 A:GLN93 4.0 14.6 1.0 CG A:GLU89 4.0 11.3 1.0 HH11 A:ARG85 4.2 19.7 1.0 O A:HOH552 4.3 31.1 1.0 HB3 A:GLU89 4.3 10.4 1.0 OE1 A:GLU89 4.3 9.3 1.0 NH1 A:ARG85 4.4 16.4 1.0 HA A:GLU86 4.4 10.4 1.0 OE1 A:GLN93 4.5 11.7 1.0 HG1 A:THR90 4.6 15.7 1.0 CG A:GLU86 4.6 15.9 1.0 NE2 A:GLN93 4.7 12.2 1.0 O A:HOH604 4.7 28.6 1.0 CB A:GLU89 4.8 8.7 1.0 HB3 A:GLU86 4.8 12.6 1.0 O A:HOH404 4.8 29.2 1.0 HG3 A:GLU89 4.8 13.6 1.0 OG1 A:THR90 4.9 13.1 1.0 CD A:GLN93 5.0 13.2 1.0

Magnesium binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV1


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 NV1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:4.2 occ:1.00 O A:HOH430 2.3 12.3 1.0 OE1 A:GLU2 2.3 12.1 1.0 CD A:GLU2 3.4 10.2 1.0 OE2 A:GLU2 3.8 10.3 1.0 HA A:GLU2 3.9 9.5 1.0 H A:ARG3 4.1 8.6 1.0 O A:HOH568 4.3 9.3 1.0 O A:HOH652 4.5 13.3 1.0 CG A:GLU2 4.6 9.1 1.0 HB3 A:GLU2 4.7 10.6 1.0 CA A:GLU2 4.8 7.9 1.0 HG2 A:GLU2 4.9 10.9 1.0 N A:ARG3 4.9 7.1 1.0 CB A:GLU2 4.9 8.8 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