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

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-I with 14-3-3SIGMA, PDB code: 6fav 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)	47.33 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.789, 70.140, 128.259, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 17.1

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

Sodium

(Na)

5 atoms

The binding sites of Chlorine atom in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-I with 14-3-3SIGMA (pdb code 6fav). 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-I with 14-3-3SIGMA, PDB code: 6fav:
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-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 4.2F-I with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:18.0 occ:1.00 O C:HOH682 3.0 33.0 1.0 HA C:TYR84 3.1 14.7 1.0 O C:HOH626 3.1 23.7 1.0 HD2 C:LYS87 3.2 27.7 1.0 HD1 C:TYR84 3.3 15.1 1.0 HB2 C:LYS87 3.4 19.4 1.0 HB3 C:GLU83 3.6 15.5 1.0 HD3 C:LYS87 3.8 27.7 1.0 HB2 C:TYR84 3.8 14.9 1.0 CA C:TYR84 3.9 12.2 1.0 CD C:LYS87 3.9 23.1 1.0 O C:GLU83 3.9 13.9 1.0 C C:GLU83 4.0 13.2 1.0 HB3 C:LYS87 4.0 19.4 1.0 N C:TYR84 4.0 11.9 1.0 CB C:LYS87 4.1 16.1 1.0 CD1 C:TYR84 4.2 12.6 1.0 CB C:TYR84 4.3 12.4 1.0 HB2 C:GLU83 4.3 15.5 1.0 CB C:GLU83 4.3 12.9 1.0 O C:HOH496 4.4 27.0 1.0 H C:TYR84 4.5 14.3 1.0 CG C:LYS87 4.6 19.2 1.0 HZ1 C:LYS87 4.7 39.9 1.0 HZ3 C:LYS87 4.7 39.9 1.0 CG C:TYR84 4.7 12.4 1.0 CA C:GLU83 4.8 13.4 1.0 HG3 C:LYS87 4.8 23.0 1.0 H C:LYS87 4.9 16.8 1.0 NZ C:LYS87 5.0 33.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 4.2F-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 4.2F-I with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:17.8 occ:1.00 HZ1 C:LYS9 2.2 18.0 1.0 HD3 C:LYS9 2.9 17.5 1.0 NZ C:LYS9 3.1 15.0 1.0 HZ3 C:LYS9 3.5 18.0 1.0 HZ C:PHE25 3.6 15.9 1.0 HZ2 C:LYS9 3.6 18.0 1.0 CD C:LYS9 3.7 14.6 1.0 HE2 C:LYS9 3.7 17.9 1.0 CE C:LYS9 3.7 14.9 1.0 HE2 C:MET1 3.8 18.6 1.0 HE1 C:PHE25 3.9 15.9 1.0 HD2 C:LYS9 4.1 17.5 1.0 O C:HOH660 4.1 48.7 1.0 CZ C:PHE25 4.3 13.3 1.0 HE3 C:MET1 4.3 18.6 1.0 CE1 C:PHE25 4.4 13.2 1.0 CE C:MET1 4.5 15.5 1.0 HE3 C:LYS9 4.6 17.9 1.0 HG2 C:LYS9 4.9 17.1 1.0 CG C:LYS9 4.9 14.3 1.0 O C:HOH687 4.9 44.3 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