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

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II with 14-3-3SIGMA, PDB code: 6fbw 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)	47.40 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.878, 70.240, 128.459, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.8

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II 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 4.2F-II with 14-3-3SIGMA (pdb code 6fbw). 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 4.2F-II with 14-3-3SIGMA, PDB code: 6fbw:
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 4.2F-II 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 4.2F-II with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.2 occ:0.93 HA A:TYR84 3.0 19.5 1.0 O A:HOH701 3.0 27.8 1.0 O A:HOH703 3.0 27.4 1.0 HD2 A:LYS87 3.2 35.0 1.0 HD1 A:TYR84 3.3 19.4 1.0 HB3 A:GLU83 3.5 22.1 1.0 HB2 A:LYS87 3.5 21.8 1.0 HD3 A:LYS87 3.5 35.0 1.0 HB2 A:TYR84 3.7 19.1 1.0 CA A:TYR84 3.8 16.2 1.0 CD A:LYS87 3.8 29.1 1.0 O A:GLU83 3.9 16.5 1.0 HB3 A:LYS87 3.9 21.8 1.0 N A:TYR84 4.0 15.9 1.0 C A:GLU83 4.0 16.1 1.0 CD1 A:TYR84 4.1 16.1 1.0 CB A:LYS87 4.1 18.2 1.0 CB A:TYR84 4.2 15.9 1.0 CB A:GLU83 4.3 18.4 1.0 HB2 A:GLU83 4.3 22.1 1.0 H A:TYR84 4.4 19.1 1.0 O A:HOH449 4.6 25.4 1.0 CG A:LYS87 4.6 23.6 1.0 CG A:TYR84 4.6 15.4 1.0 O A:HOH734 4.7 50.2 1.0 CA A:GLU83 4.8 18.0 1.0 HG3 A:LYS87 4.9 28.3 1.0 H A:LYS87 5.0 19.6 1.0 HE2 A:LYS87 5.0 41.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-II 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 4.2F-II with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:19.4 occ:0.97 O C:HOH668 3.0 39.2 1.0 O C:HOH608 3.1 24.9 1.0 HD2 C:LYS87 3.1 31.6 1.0 HA C:TYR84 3.1 15.6 1.0 HD1 C:TYR84 3.3 17.0 1.0 HB2 C:LYS87 3.4 22.4 1.0 HB3 C:GLU83 3.5 17.1 1.0 HB2 C:TYR84 3.9 15.8 1.0 O C:GLU83 3.9 14.4 1.0 CA C:TYR84 3.9 13.0 1.0 CD C:LYS87 3.9 26.4 1.0 HD3 C:LYS87 3.9 31.6 1.0 C C:GLU83 4.0 14.1 1.0 N C:TYR84 4.0 13.8 1.0 HB3 C:LYS87 4.0 22.4 1.0 CB C:LYS87 4.1 18.6 1.0 CD1 C:TYR84 4.2 14.1 1.0 CB C:GLU83 4.3 14.2 1.0 CB C:TYR84 4.3 13.1 1.0 HB2 C:GLU83 4.4 17.1 1.0 O C:HOH492 4.4 29.4 1.0 H C:TYR84 4.5 16.6 1.0 HZ3 C:LYS87 4.5 41.3 1.0 CG C:LYS87 4.6 22.2 1.0 CG C:TYR84 4.7 13.7 1.0 HG3 C:LYS87 4.8 26.7 1.0 CA C:GLU83 4.8 14.3 1.0 H C:LYS87 4.9 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