Chlorine in PDB 5n5w: 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3, PDB code: 5n5w 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)	45.33 / 1.37
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.293, 112.286, 62.506, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 16.5

The structure of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3 also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3 (pdb code 5n5w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3, PDB code: 5n5w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3


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 NV3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:17.4 occ:1.00 O A:HOH573 3.0 25.6 1.0 HA A:TYR84 3.0 15.0 1.0 O A:HOH549 3.1 23.1 1.0 HD2 A:LYS87 3.1 26.6 1.0 HD1 A:TYR84 3.2 17.0 1.0 HB2 A:LYS87 3.4 19.2 1.0 HB3 A:GLU83 3.5 16.4 1.0 HB2 A:TYR84 3.7 15.6 1.0 CA A:TYR84 3.8 12.5 1.0 HD3 A:LYS87 3.9 26.6 1.0 CD A:LYS87 3.9 22.1 1.0 O A:GLU83 3.9 14.2 1.0 HB3 A:LYS87 3.9 19.2 1.0 C A:GLU83 4.0 12.9 1.0 N A:TYR84 4.0 12.7 1.0 CD1 A:TYR84 4.0 14.2 1.0 CB A:LYS87 4.0 16.0 1.0 CB A:TYR84 4.2 13.0 1.0 CB A:GLU83 4.3 13.7 1.0 HB2 A:GLU83 4.3 16.4 1.0 H A:TYR84 4.5 15.2 1.0 CG A:LYS87 4.5 18.4 1.0 HZ2 A:LYS87 4.6 40.7 1.0 O A:HOH432 4.6 20.1 1.0 CG A:TYR84 4.6 13.2 1.0 HG3 A:LYS87 4.8 22.0 1.0 HZ3 A:LYS87 4.8 40.7 1.0 O A:HOH592 4.8 36.6 1.0 CA A:GLU83 4.8 13.2 1.0 H A:LYS87 4.9 16.9 1.0 NZ A:LYS87 5.0 33.9 1.0

Chlorine binding site 2 out of 4 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3


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 NV3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:63.7 occ:1.00 HZ3 A:LYS124 2.5 26.2 1.0 HA A:ALA150 3.0 16.3 1.0 O A:HOH464 3.1 21.9 1.0 HE2 A:LYS124 3.2 22.4 1.0 HD3 A:LYS124 3.3 19.2 1.0 NZ A:LYS124 3.3 21.8 1.0 HB2 A:ALA150 3.4 15.2 1.0 HZ1 A:LYS124 3.6 26.2 1.0 CE A:LYS124 3.6 18.6 1.0 HD22 A:LEU121 3.7 18.5 1.0 CA A:ALA150 3.7 13.6 1.0 CD A:LYS124 3.9 16.0 1.0 N A:ALA150 3.9 13.5 1.0 CB A:ALA150 3.9 12.6 1.0 HZ2 A:LYS124 4.0 26.2 1.0 OE1 A:GLU153 4.0 29.2 1.0 HB1 A:ALA150 4.2 15.2 1.0 H A:ALA150 4.2 16.1 1.0 HD23 A:LEU121 4.2 18.5 1.0 OG A:SER149 4.2 23.3 1.0 CD2 A:LEU121 4.2 15.4 1.0 HD21 A:LEU121 4.3 18.5 1.0 C A:SER149 4.3 13.7 1.0 HB3 A:SER149 4.3 20.5 1.0 O A:SER149 4.4 14.1 1.0 HD2 A:LYS124 4.5 19.2 1.0 HE3 A:LYS124 4.6 22.4 1.0 HB3 A:GLU153 4.6 22.7 1.0 CB A:SER149 4.8 17.1 1.0 HG2 A:LYS124 4.8 16.4 1.0 HB3 A:ALA150 4.8 15.2 1.0 HB2 A:GLU153 4.8 22.7 1.0 HG A:SER149 4.8 27.9 1.0

Chlorine binding site 3 out of 4 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3


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 NV3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:25.3 occ:0.78 CL1 A:8OE307 0.0 25.3 0.8 C12 A:8OE307 1.8 21.2 0.8 HG3 A:ARG224 2.6 29.7 0.6 HG3 A:ARG224 2.7 28.4 0.5 C14 A:8OE307 2.7 21.4 0.8 C11 A:8OE307 2.7 21.2 0.8 H111 A:8OE307 2.8 25.4 0.8 H141 A:8OE307 2.8 25.6 0.8 CG A:ARG224 3.5 24.8 0.6 HB2 A:ARG224 3.5 22.0 0.5 HA A:ARG224 3.5 18.9 0.6 HA A:ARG224 3.6 18.8 0.5 CG A:ARG224 3.6 23.6 0.5 CE1 A:PHE198 3.7 17.3 1.0 HB2 A:ARG224 3.7 22.4 0.6 HD12 A:LEU227 3.7 21.2 1.0 CZ A:PHE198 3.7 17.7 1.0 HG2 A:ARG224 3.8 29.7 0.6 CD1 A:PHE198 3.9 16.1 1.0 HD13 A:LEU227 3.9 21.2 1.0 CB A:ARG224 3.9 18.4 0.5 HE1 A:PHE198 3.9 20.8 1.0 N10 A:8OE307 4.0 21.5 0.8 CB A:ARG224 4.0 18.7 0.6 CE2 A:PHE198 4.0 15.7 1.0 C15 A:8OE307 4.0 21.4 0.8 HZ A:PHE198 4.0 21.2 1.0 HG2 A:ARG224 4.1 28.4 0.5 CG A:PHE198 4.2 14.4 1.0 CD2 A:PHE198 4.2 15.5 1.0 CA A:ARG224 4.2 15.7 0.5 CA A:ARG224 4.2 15.8 0.6 CD1 A:LEU227 4.3 17.6 1.0 HD1 A:PHE198 4.3 19.3 1.0 NE A:ARG224 4.4 28.8 0.5 HE2 A:PHE198 4.4 18.9 1.0 CD A:ARG224 4.5 29.0 0.5 C09 A:8OE307 4.5 22.0 0.8 HD2 A:ARG224 4.5 38.3 0.6 HE A:ARG224 4.5 34.5 0.5 HB2 A:LEU227 4.6 19.0 1.0 CD A:ARG224 4.6 31.9 0.6 HD3 A:ARG224 4.6 34.8 0.5 CZ A:ARG224 4.7 27.8 0.5 HD2 A:PHE198 4.8 18.6 1.0 HD11 A:LEU227 4.8 21.2 1.0 HB3 A:ARG224 4.8 22.0 0.5 HB3 A:PHE198 4.9 16.3 1.0 HB3 A:ARG224 4.9 22.4 0.6 HD3 A:ARG224 5.0 38.3 0.6 HH21 A:ARG224 5.0 35.0 0.5 NH2 A:ARG224 5.0 29.2 0.5

Chlorine binding site 4 out of 4 in the 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 14-3-3 Sigma in Complex with Taz PS89 Peptide and Fragment NV3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:24.8 occ:0.78 CL2 A:8OE307 0.0 24.8 0.8 C15 A:8OE307 1.8 21.4 0.8 C09 A:8OE307 2.7 22.0 0.8 C14 A:8OE307 2.7 21.4 0.8 H141 A:8OE307 2.9 25.6 0.8 O08 A:8OE307 2.9 23.1 0.8 HB3 A:LEU227 3.3 19.0 1.0 HA A:THR228 3.4 24.3 1.0 HG1 A:THR231 3.5 34.3 1.0 OG1 A:THR231 3.5 28.6 1.0 O A:LEU227 3.8 18.8 1.0 C A:LEU227 3.9 16.8 1.0 N10 A:8OE307 4.0 21.5 0.8 C12 A:8OE307 4.0 21.2 0.8 N A:THR228 4.0 17.8 1.0 HG1 A:THR228 4.0 33.4 1.0 HB2 A:LEU227 4.1 19.0 1.0 CB A:LEU227 4.1 15.8 1.0 CA A:THR228 4.1 20.2 1.0 OG1 A:THR228 4.2 27.8 1.0 C05 A:8OE307 4.3 21.6 0.8 H A:THR228 4.4 21.3 1.0 C11 A:8OE307 4.5 21.2 0.8 HG21 A:THR231 4.5 39.2 1.0 CA A:LEU227 4.6 15.1 1.0 CB A:THR231 4.7 30.0 1.0 H061 A:8OE307 4.8 28.4 0.8 CB A:THR228 4.8 24.2 1.0 HD13 A:LEU227 4.9 21.2 1.0 CG2 A:THR231 5.0 32.7 1.0 HG23 A:THR231 5.0 39.2 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