Chlorine 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
Sodium	(Na)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:17.2 occ:0.91 HA A:TYR84 3.0 16.9 1.0 O A:HOH702 3.0 29.6 1.0 O A:HOH718 3.1 25.0 1.0 HD2 A:LYS87 3.2 31.0 1.0 HD1 A:TYR84 3.3 18.2 1.0 HB2 A:LYS87 3.5 20.1 1.0 HB3 A:GLU83 3.5 19.5 1.0 HD3 A:LYS87 3.6 31.0 1.0 HB2 A:TYR84 3.7 17.3 1.0 CA A:TYR84 3.8 14.0 1.0 CD A:LYS87 3.8 25.8 1.0 O A:GLU83 3.9 14.8 1.0 N A:TYR84 4.0 14.5 1.0 C A:GLU83 4.0 14.0 1.0 HB3 A:LYS87 4.0 20.1 1.0 CD1 A:TYR84 4.1 15.2 1.0 CB A:LYS87 4.2 16.7 1.0 CB A:TYR84 4.2 14.4 1.0 CB A:GLU83 4.3 16.2 1.0 HB2 A:GLU83 4.3 19.5 1.0 H A:TYR84 4.4 17.4 1.0 CG A:LYS87 4.6 21.1 1.0 O A:HOH486 4.6 25.0 1.0 CG A:TYR84 4.6 14.3 1.0 CA A:GLU83 4.8 15.6 1.0 HG3 A:LYS87 4.9 25.3 1.0 H A:LYS87 5.0 18.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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 C:Cl301 b:18.7 occ:1.00 O C:HOH686 3.0 34.9 1.0 O C:HOH626 3.0 24.2 1.0 HD2 C:LYS87 3.1 28.0 1.0 HA C:TYR84 3.1 15.4 1.0 HD1 C:TYR84 3.3 15.9 1.0 HB2 C:LYS87 3.4 19.7 1.0 HB3 C:GLU83 3.5 15.5 1.0 HB2 C:TYR84 3.8 15.9 1.0 CA C:TYR84 3.9 12.8 1.0 O C:GLU83 3.9 14.2 1.0 CD C:LYS87 3.9 23.4 1.0 C C:GLU83 4.0 12.8 1.0 N C:TYR84 4.0 12.9 1.0 HB3 C:LYS87 4.0 19.7 1.0 HD3 C:LYS87 4.1 28.0 1.0 CB C:LYS87 4.1 16.4 1.0 CD1 C:TYR84 4.2 13.3 1.0 CB C:TYR84 4.3 13.2 1.0 CB C:GLU83 4.3 12.9 1.0 HB2 C:GLU83 4.3 15.5 1.0 O C:HOH499 4.4 27.8 1.0 H C:TYR84 4.5 15.6 1.0 HZ1 C:LYS87 4.6 38.5 1.0 CG C:LYS87 4.6 20.1 1.0 CG C:TYR84 4.7 12.8 1.0 HG3 C:LYS87 4.8 24.1 1.0 O C:HOH687 4.8 47.1 1.0 CA C:GLU83 4.8 13.3 1.0 H C:LYS87 4.9 16.9 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