Chlorine in PDB 5n75: 14-3-3 Sigma in Complex with Taz PS89 Peptide

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide, PDB code: 5n75 was solved by E.Sijbesma, S.Leysen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.39 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.176, 112.269, 62.820, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.6

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the 14-3-3 Sigma in Complex with Taz PS89 Peptide (pdb code 5n75). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 14-3-3 Sigma in Complex with Taz PS89 Peptide, PDB code: 5n75:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 14-3-3 Sigma in Complex with Taz PS89 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:12.2 occ:1.00 O A:HOH616 3.0 20.2 1.0 O A:HOH581 3.0 17.2 1.0 HA A:TYR84 3.1 9.8 1.0 HD2 A:LYS87 3.1 23.1 1.0 HD1 A:TYR84 3.2 9.8 1.0 HB2 A:LYS87 3.4 13.5 1.0 HB3 A:GLU83 3.6 11.4 1.0 HB2 A:TYR84 3.8 7.7 1.0 CA A:TYR84 3.8 8.2 1.0 CD A:LYS87 4.0 19.3 1.0 O A:GLU83 4.0 8.6 1.0 HB3 A:LYS87 4.0 13.5 1.0 N A:TYR84 4.0 7.6 1.0 CD1 A:TYR84 4.1 8.2 1.0 C A:GLU83 4.1 8.8 1.0 CB A:LYS87 4.1 11.2 1.0 HD3 A:LYS87 4.2 23.1 1.0 CB A:TYR84 4.2 6.4 1.0 CB A:GLU83 4.4 9.5 1.0 HB2 A:GLU83 4.4 11.4 1.0 H A:TYR84 4.5 9.1 1.0 CG A:LYS87 4.5 16.2 1.0 O A:HOH434 4.5 14.0 1.0 HG3 A:LYS87 4.6 19.5 1.0 CG A:TYR84 4.6 6.4 1.0 HZ2 A:LYS87 4.7 49.6 1.0 HZ3 A:LYS87 4.8 49.6 1.0 CA A:GLU83 4.9 7.9 1.0 H A:LYS87 5.0 11.1 1.0

Chlorine binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3 Sigma in Complex with Taz PS89 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:47.4 occ:1.00 HZ2 A:LYS124 2.6 21.7 1.0 OE2 A:GLU153 2.8 21.8 0.4 O A:HOH487 2.9 17.0 1.0 HA A:ALA150 3.1 11.2 1.0 HE2 A:LYS124 3.2 16.0 1.0 NZ A:LYS124 3.3 18.1 1.0 HB2 A:ALA150 3.3 10.0 1.0 HD3 A:LYS124 3.3 12.6 1.0 HZ3 A:LYS124 3.5 21.7 1.0 CE A:LYS124 3.7 13.3 1.0 CA A:ALA150 3.7 9.3 1.0 CD A:GLU153 3.8 20.0 0.4 CB A:ALA150 3.9 8.4 1.0 N A:ALA150 4.0 8.3 1.0 OE1 A:GLU153 4.0 23.6 0.6 HD22 A:LEU121 4.0 14.4 1.0 CD A:LYS124 4.0 10.5 1.0 HZ1 A:LYS124 4.0 21.7 1.0 OG A:SER149 4.1 17.4 1.0 HB3 A:SER149 4.2 16.4 1.0 HB1 A:ALA150 4.2 10.0 1.0 H A:ALA150 4.2 10.0 1.0 C A:SER149 4.3 9.0 1.0 HG3 A:GLU153 4.4 18.0 0.4 O A:SER149 4.4 9.5 1.0 OE1 A:GLU153 4.5 21.1 0.4 HE3 A:LYS124 4.6 16.0 1.0 CD2 A:LEU121 4.6 12.0 1.0 HD23 A:LEU121 4.6 14.4 1.0 HD21 A:LEU121 4.6 14.4 1.0 HD2 A:LYS124 4.6 12.6 1.0 CB A:SER149 4.7 13.7 1.0 O A:HOH588 4.7 28.2 1.0 CG A:GLU153 4.7 15.0 0.4 HG A:SER149 4.7 20.9 1.0 HG2 A:LYS124 4.8 8.7 1.0 HB2 A:GLU153 4.8 15.6 0.4 HB3 A:ALA150 4.8 10.0 1.0 HB3 A:GLU153 4.8 15.6 0.6 HB2 A:GLU153 5.0 15.6 0.6

Chlorine binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 14-3-3 Sigma in Complex with Taz PS89 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:44.7 occ:1.00 H A:GLU20 2.6 8.8 1.0 H A:TYR19 2.9 10.9 1.0 O A:HOH575 3.1 8.7 1.0 HA A:ARG18 3.4 9.1 1.0 N A:GLU20 3.4 7.3 1.0 HB3 A:GLU20 3.4 15.2 1.0 N A:TYR19 3.4 9.1 1.0 HB2 A:GLU20 3.6 15.2 1.0 CB A:GLU20 3.9 12.6 1.0 HB2 A:TYR19 3.9 11.8 1.0 C A:ARG18 4.0 10.9 1.0 CA A:ARG18 4.1 7.6 1.0 CA A:GLU20 4.3 8.2 1.0 CA A:TYR19 4.3 9.1 1.0 C A:TYR19 4.3 7.6 1.0 O A:GLU17 4.3 15.1 1.0 HD2 A:ARG18 4.4 11.5 1.0 O A:HOH469 4.4 23.8 1.0 H A:ASP21 4.5 7.5 1.0 CB A:TYR19 4.6 9.9 1.0 HD2 A:TYR19 4.6 19.1 1.0 O A:HOH595 4.7 22.4 1.0 HB3 A:ARG18 4.8 12.3 1.0 OE1 A:GLU20 4.9 53.1 1.0 HA A:GLU20 4.9 9.8 1.0 O A:ARG18 4.9 7.2 1.0

E.Sijbesma, L.Skora, S.Leysen, L.Brunsveld, U.Koch, P.Nussbaumer, W.Jahnke, C.Ottmann. Identification of Two Secondary Ligand Binding Sites in 14-3-3 Proteins Using Fragment Screening. Biochemistry V. 56 3972 2017.
ISSN: ISSN 1520-4995
PubMed: 28681606
DOI: 10.1021/ACS.BIOCHEM.7B00153