Chlorine in PDB 6fi5: Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 3.2D with 14-3-3SIGMA

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 3.2D with 14-3-3SIGMA, PDB code: 6fi5 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)	45.38 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.928, 112.209, 62.360, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.7

The structure of Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 3.2D with 14-3-3SIGMA also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 3.2D with 14-3-3SIGMA (pdb code 6fi5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 3.2D with 14-3-3SIGMA, PDB code: 6fi5:

Chlorine binding site 1 out of 1 in the Crystal Structure of C-Terminal Modified Tau Peptide-Hybrid 3.2D 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 3.2D with 14-3-3SIGMA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.4 occ:1.00 HZ2 A:LYS9 2.3 20.3 1.0 HD3 A:LYS9 2.9 16.0 1.0 NZ A:LYS9 3.2 16.9 1.0 HZ A:PHE25 3.6 18.2 1.0 HZ1 A:LYS9 3.6 20.3 1.0 CD A:LYS9 3.6 13.3 1.0 HZ3 A:LYS9 3.7 20.3 1.0 HE2 A:LYS9 3.7 14.2 1.0 CE A:LYS9 3.7 11.9 1.0 HE1 A:MET1 3.7 22.1 1.0 HD2 A:LYS9 3.9 16.0 1.0 HE1 A:PHE25 4.0 20.6 1.0 HE2 A:MET1 4.2 22.1 1.0 CZ A:PHE25 4.3 15.2 1.0 CE A:MET1 4.4 18.4 1.0 CE1 A:PHE25 4.5 17.2 1.0 HE3 A:LYS9 4.7 14.2 1.0 O A:HOH720 4.8 43.6 1.0 CG A:LYS9 4.9 15.0 1.0 HG2 A:LYS9 4.9 18.0 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