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

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2B with 14-3-3SIGMA, PDB code: 6fby 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)	46.80 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.759, 70.230, 127.990, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 18

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

Sodium

(Na)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2B with 14-3-3SIGMA (pdb code 6fby). 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 4.2B with 14-3-3SIGMA, PDB code: 6fby:
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 4.2B 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 4.2B with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.8 occ:1.00 HZ3 A:LYS9 2.3 17.4 1.0 HD3 A:LYS9 3.0 14.7 1.0 NZ A:LYS9 3.1 14.5 1.0 HZ2 A:LYS9 3.5 17.4 1.0 HZ A:PHE25 3.5 13.8 1.0 HZ1 A:LYS9 3.6 17.4 1.0 HE2 A:LYS9 3.7 15.2 1.0 CE A:LYS9 3.7 12.6 1.0 CD A:LYS9 3.7 12.3 1.0 HE1 A:PHE25 3.9 14.4 1.0 HE3 A:MET1 4.0 19.2 1.0 HD2 A:LYS9 4.1 14.7 1.0 CZ A:PHE25 4.2 11.5 1.0 HE1 A:MET1 4.3 19.2 1.0 CE1 A:PHE25 4.4 12.0 1.0 O A:HOH634 4.5 39.6 1.0 CE A:MET1 4.6 16.1 1.0 HE3 A:LYS9 4.7 15.2 1.0 HG2 A:LYS9 4.9 14.8 1.0 O A:HOH684 4.9 41.7 1.0 CG A:LYS9 4.9 12.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2B 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 4.2B with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:17.6 occ:1.00 HA A:TYR84 3.0 17.6 1.0 O A:HOH723 3.1 26.8 1.0 O A:HOH742 3.1 23.6 1.0 HD2 A:LYS87 3.3 32.1 1.0 HD1 A:TYR84 3.3 19.1 1.0 HD3 A:LYS87 3.5 32.1 1.0 HB2 A:LYS87 3.5 20.7 1.0 HB3 A:GLU83 3.5 19.2 1.0 HB2 A:TYR84 3.6 18.3 1.0 CA A:TYR84 3.7 14.7 1.0 CD A:LYS87 3.8 26.8 1.0 O A:GLU83 3.8 14.6 1.0 N A:TYR84 3.9 14.5 1.0 C A:GLU83 4.0 14.1 1.0 HB3 A:LYS87 4.0 20.7 1.0 CB A:TYR84 4.1 15.3 1.0 CB A:LYS87 4.1 17.3 1.0 CD1 A:TYR84 4.1 16.0 1.0 CB A:GLU83 4.3 16.0 1.0 HB2 A:GLU83 4.3 19.2 1.0 H A:TYR84 4.4 17.4 1.0 CG A:LYS87 4.6 22.6 1.0 CG A:TYR84 4.6 13.8 1.0 O A:HOH479 4.6 23.1 1.0 O A:HOH754 4.7 49.4 1.0 CA A:GLU83 4.8 15.4 1.0 HG3 A:LYS87 4.9 27.1 1.0 HE2 A:LYS87 4.9 38.9 1.0 H A:LYS87 4.9 19.0 1.0 HB3 A:TYR84 5.0 18.3 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