Chlorine in PDB 5n5t: 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV2

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV2, PDB code: 5n5t 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)	34.15 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.512, 112.273, 62.591, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.4

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV2 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV2 (pdb code 5n5t). 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 and Fragment NV2, PDB code: 5n5t:
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 and Fragment NV2


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 and Fragment NV2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:14.8 occ:1.00 O A:HOH598 2.9 18.7 1.0 HD2 A:LYS87 3.0 24.2 1.0 HA A:TYR84 3.0 11.4 1.0 O A:HOH612 3.0 22.0 1.0 HD2 A:TYR84 3.2 10.9 1.0 HB2 A:LYS87 3.4 14.7 1.0 HB3 A:GLU83 3.6 13.3 1.0 HB2 A:TYR84 3.8 11.4 1.0 CA A:TYR84 3.8 9.4 1.0 CD A:LYS87 3.8 20.2 1.0 HD3 A:LYS87 3.9 24.2 1.0 O A:GLU83 4.0 10.9 1.0 HB3 A:LYS87 4.0 14.7 1.0 N A:TYR84 4.0 9.1 1.0 C A:GLU83 4.0 9.8 1.0 CD2 A:TYR84 4.0 9.1 1.0 CB A:LYS87 4.1 12.2 1.0 CB A:TYR84 4.2 9.5 1.0 HB2 A:GLU83 4.4 13.3 1.0 CB A:GLU83 4.4 11.0 1.0 CG A:LYS87 4.5 17.6 1.0 H A:TYR84 4.5 10.9 1.0 HZ2 A:LYS87 4.5 37.1 1.0 O A:HOH448 4.5 12.4 1.0 CG A:TYR84 4.6 8.4 1.0 HG3 A:LYS87 4.7 21.1 1.0 CA A:GLU83 4.9 8.5 1.0 H A:LYS87 4.9 12.1 1.0 CE A:LYS87 5.0 26.5 1.0

Chlorine binding site 2 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV2


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 and Fragment NV2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:29.7 occ:1.00 CL A:8OB304 0.0 29.7 1.0 C A:8OB304 1.7 20.4 1.0 C10 A:8OB304 2.7 22.0 1.0 C1 A:8OB304 2.8 18.3 1.0 H6 A:8OB304 2.8 26.5 1.0 O A:8OB304 3.0 25.0 1.0 HB3 A:LEU227 3.3 12.6 1.0 HA A:THR228 3.5 21.1 1.0 OG1 A:THR231 3.6 24.1 1.0 HG1 A:THR231 3.6 28.9 1.0 O A:LEU227 3.9 16.0 1.0 C A:LEU227 4.0 14.4 1.0 C9 A:8OB304 4.0 22.3 1.0 HG1 A:THR228 4.0 23.4 1.0 N A:8OB304 4.0 27.7 1.0 HB2 A:LEU227 4.0 12.6 1.0 N A:THR228 4.0 15.1 1.0 CB A:LEU227 4.1 10.5 1.0 CA A:THR228 4.2 17.6 1.0 OG1 A:THR228 4.2 19.4 1.0 C2 A:8OB304 4.4 30.0 1.0 H A:THR228 4.4 18.1 1.0 C8 A:8OB304 4.5 24.2 1.0 HG21 A:THR231 4.6 27.6 1.0 CA A:LEU227 4.7 10.8 1.0 CB A:THR231 4.8 24.2 1.0 CB A:THR228 4.8 15.7 1.0 HD13 A:LEU227 4.9 13.3 1.0 H A:8OB304 5.0 27.8 1.0

Chlorine binding site 3 out of 3 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV2


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 and Fragment NV2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:31.8 occ:1.00 CL1 A:8OB304 0.0 31.8 1.0 C9 A:8OB304 1.7 22.3 1.0 HG3 A:ARG224 2.5 25.1 0.5 C10 A:8OB304 2.7 22.0 1.0 C8 A:8OB304 2.7 24.2 1.0 H6 A:8OB304 2.9 26.5 1.0 H5 A:8OB304 2.9 29.1 1.0 HG3 A:ARG224 3.0 24.4 0.5 CG A:ARG224 3.4 20.9 0.5 HE A:ARG224 3.5 30.3 0.5 HA A:ARG224 3.6 16.0 0.5 HA A:ARG224 3.6 15.9 0.5 HB2 A:ARG224 3.6 19.4 0.5 CE1 A:PHE198 3.7 14.0 1.0 HD12 A:LEU227 3.7 13.3 1.0 CD1 A:PHE198 3.8 12.2 1.0 CZ A:PHE198 3.8 16.9 1.0 HG2 A:ARG224 3.8 25.1 0.5 HD13 A:LEU227 3.8 13.3 1.0 CG A:ARG224 3.9 20.3 0.5 HE1 A:PHE198 3.9 16.8 1.0 N A:8OB304 4.0 27.7 1.0 C A:8OB304 4.0 20.4 1.0 HB2 A:ARG224 4.0 19.4 0.5 HD2 A:ARG224 4.0 32.0 0.5 CE2 A:PHE198 4.1 13.2 1.0 CG A:PHE198 4.1 8.4 1.0 CB A:ARG224 4.1 16.1 0.5 CB A:ARG224 4.1 16.1 0.5 HD1 A:PHE198 4.2 14.7 1.0 HZ A:PHE198 4.2 20.3 1.0 CD2 A:PHE198 4.2 10.3 1.0 CD1 A:LEU227 4.2 11.0 1.0 CD A:ARG224 4.3 26.6 0.5 NE A:ARG224 4.3 25.2 0.5 CA A:ARG224 4.3 13.3 0.5 CA A:ARG224 4.3 13.3 0.5 C1 A:8OB304 4.4 18.3 1.0 HD3 A:ARG224 4.5 32.0 0.5 HG2 A:ARG224 4.5 24.4 0.5 HE2 A:PHE198 4.6 15.9 1.0 HB2 A:LEU227 4.6 12.6 1.0 CD A:ARG224 4.6 27.5 0.5 HB3 A:PHE198 4.7 11.0 1.0 HD2 A:PHE198 4.7 12.4 1.0 HD11 A:LEU227 4.7 13.3 1.0 HH11 A:ARG224 4.9 32.0 0.5 HH21 A:ARG224 4.9 29.0 0.5 CB A:PHE198 4.9 9.1 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