Sodium 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:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Sodium 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 Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2C-I with 14-3-3SIGMA, PDB code: 6faw:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 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 Sodium with other atoms in the Na 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:Na303 b:34.4 occ:1.00 O A:HOH659 2.2 51.0 1.0 O A:THR228 2.3 27.0 1.0 OXT A:THR231 2.4 34.6 1.0 O A:HOH630 2.4 39.6 1.0 O A:HOH728 2.4 41.8 1.0 O A:HOH455 2.4 39.9 1.0 C A:THR231 3.5 32.6 1.0 C A:THR228 3.5 23.8 1.0 O A:HOH565 3.6 50.7 1.0 HB A:THR228 3.7 32.9 1.0 HA A:THR228 3.7 28.2 1.0 O A:THR231 3.9 34.3 1.0 CA A:THR228 4.0 23.5 1.0 H A:THR231 4.2 30.3 1.0 CB A:THR228 4.4 27.4 1.0 O A:HOH662 4.4 34.4 1.0 HA A:LEU229 4.5 27.1 1.0 N A:LEU229 4.6 20.7 1.0 CA A:THR231 4.7 28.5 1.0 N A:THR231 4.7 25.3 1.0 CA A:LEU229 4.9 22.6 1.0 O A:LEU229 4.9 24.1 1.0 OG1 A:THR231 5.0 29.4 1.0 C A:LEU229 5.0 22.1 1.0

Sodium binding site 2 out of 2 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 Sodium with other atoms in the Na binding site number 2 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:Na304 b:19.8 occ:0.92 O A:HOH500 2.2 35.8 1.0 O A:HOH692 2.4 43.7 1.0 OE1 A:GLU2 2.5 22.2 1.0 O A:HOH514 2.7 19.3 1.0 O A:HOH675 3.4 42.1 1.0 CD A:GLU2 3.5 19.1 1.0 OE2 A:GLU2 3.8 19.5 1.0 HA A:GLU2 4.0 14.8 1.0 H A:ARG3 4.3 15.3 1.0 O A:HOH448 4.4 24.4 1.0 O A:HOH619 4.5 16.1 1.0 O A:HOH408 4.5 50.4 1.0 CG A:GLU2 4.7 16.1 1.0 HB3 A:GLU2 4.7 17.2 1.0 CA A:GLU2 4.8 12.3 1.0 HG2 A:GLU2 4.9 19.3 1.0 CB A:GLU2 5.0 14.3 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