Magnesium in PDB 6faw: Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA, PDB code: 6faw was solved by S.A.Andrei, F.A.Meijer, C.Ottmann, L.G.Milroy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.84 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.849, 70.230, 128.000, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 17.1

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Magnesium atom in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA (pdb code 6faw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA, PDB code: 6faw:

Magnesium binding site 1 out of 1 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:22.9 occ:0.78 O A:GLY-1 2.4 17.3 1.0 O A:HOH653 2.4 37.4 1.0 C A:GLY-1 3.4 16.3 1.0 O A:HOH634 3.7 36.5 1.0 HA A:SER0 3.8 17.1 1.0 HZ1 A:LYS32 3.9 23.3 1.0 HA3 A:GLY-1 3.9 20.2 1.0 HA2 A:GLY-1 4.0 20.2 1.0 HZ2 A:LYS32 4.0 23.3 1.0 CA A:GLY-1 4.0 16.9 1.0 N A:SER0 4.3 14.9 1.0 NZ A:LYS32 4.3 19.4 1.0 CA A:SER0 4.5 14.2 1.0 HZ3 A:LYS32 4.6 23.3 1.0 O A:HOH681 4.6 31.8 1.0 O A:HOH695 4.6 40.8 1.0

S.A.Andrei, F.A.Meijer, J.F.Neves, L.Brunsveld, I.Landrieu, C.Ottmann, L.G.Milroy. Inhibition of 14-3-3/Tau By Hybrid Small-Molecule Peptides Operating Via Two Different Binding Modes. Acs Chem Neurosci V. 9 2639 2018.
ISSN: ESSN 1948-7193
PubMed: 29722962
DOI: 10.1021/ACSCHEMNEURO.8B00118