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

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2E-I with 14-3-3SIGMA, PDB code: 6fau 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)	47.35 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.800, 70.260, 128.180, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.4

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

Sodium

(Na)

7 atoms

The binding sites of Chlorine atom in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2E-I with 14-3-3SIGMA (pdb code 6fau). 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 4.2E-I with 14-3-3SIGMA, PDB code: 6fau:
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 4.2E-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 4.2E-I with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:16.8 occ:1.00 O C:HOH704 3.0 30.8 1.0 HD2 C:LYS87 3.1 22.8 0.6 O C:HOH640 3.1 22.0 1.0 HA C:TYR84 3.1 14.8 1.0 HD2 C:LYS87 3.3 25.0 0.4 HD1 C:TYR84 3.3 15.3 1.0 HB2 C:LYS87 3.4 18.4 0.6 HB2 C:LYS87 3.4 19.5 0.4 HD3 C:LYS87 3.5 25.0 0.4 HB3 C:GLU83 3.6 15.3 1.0 HB2 C:TYR84 3.8 14.7 1.0 CD C:LYS87 3.8 20.8 0.4 CA C:TYR84 3.9 12.3 1.0 O C:GLU83 3.9 12.8 1.0 HB3 C:LYS87 3.9 19.5 0.4 CD C:LYS87 4.0 19.0 0.6 C C:GLU83 4.0 12.5 1.0 N C:TYR84 4.0 12.0 1.0 HB3 C:LYS87 4.0 18.4 0.6 CB C:LYS87 4.1 15.4 0.6 CB C:LYS87 4.1 16.2 0.4 HD3 C:LYS87 4.2 22.8 0.6 CD1 C:TYR84 4.2 12.7 1.0 CB C:TYR84 4.3 12.3 1.0 CB C:GLU83 4.3 12.8 1.0 HB2 C:GLU83 4.4 15.3 1.0 O C:HOH478 4.4 23.9 1.0 H C:TYR84 4.5 14.4 1.0 CG C:LYS87 4.5 17.2 0.6 CG C:LYS87 4.6 18.5 0.4 HZ2 C:LYS87 4.6 28.6 0.6 HG3 C:LYS87 4.7 20.6 0.6 HZ2 C:LYS87 4.7 29.9 0.4 CG C:TYR84 4.7 12.3 1.0 HZ3 C:LYS87 4.7 29.9 0.4 CA C:GLU83 4.8 12.7 1.0 O C:HOH675 4.9 47.5 1.0 H C:LYS87 4.9 16.7 0.4 H C:LYS87 4.9 16.7 0.6

Chlorine binding site 2 out of 2 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2E-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 4.2E-I with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:16.7 occ:1.00 HZ2 C:LYS9 2.2 16.1 1.0 HD3 C:LYS9 3.0 15.4 1.0 NZ C:LYS9 3.1 13.4 1.0 HZ1 C:LYS9 3.5 16.1 1.0 HZ C:PHE25 3.6 15.0 1.0 HZ3 C:LYS9 3.6 16.1 1.0 CD C:LYS9 3.7 12.8 1.0 CE C:LYS9 3.7 13.5 1.0 HE2 C:LYS9 3.7 16.2 1.0 HE1 C:MET1 3.9 17.7 1.0 HE1 C:PHE25 3.9 15.3 1.0 HD2 C:LYS9 4.0 15.4 1.0 CZ C:PHE25 4.2 12.5 1.0 HE2 C:MET1 4.3 17.7 1.0 CE1 C:PHE25 4.4 12.8 1.0 CE C:MET1 4.5 14.8 1.0 HE3 C:LYS9 4.7 16.2 1.0 CG C:LYS9 5.0 13.4 1.0 HG2 C:LYS9 5.0 16.1 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