Chlorine in PDB 3mhr: 14-3-3 Sigma in Complex with Yap PS127-Peptide

The structure of 14-3-3 Sigma in Complex with Yap PS127-Peptide, PDB code: 3mhr was solved by B.Schumacher, M.Skwarczynska, R.Rose, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.62 / 1.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.270, 112.110, 62.850, 90.00, 90.00, 90.00
R / Rfree (%)	12.7 / 15.3

The structure of 14-3-3 Sigma in Complex with Yap PS127-Peptide also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the 14-3-3 Sigma in Complex with Yap PS127-Peptide (pdb code 3mhr). 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 Yap PS127-Peptide, PDB code: 3mhr:
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 Yap PS127-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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl235 b:12.8 occ:1.00 O A:HOH384 3.0 23.9 1.0 O A:HOH418 3.1 19.5 1.0 CA A:TYR84 3.8 7.9 1.0 CD A:LYS87 3.8 14.4 0.5 O A:GLU83 3.9 8.5 1.0 CD A:LYS87 4.0 19.3 0.5 N A:TYR84 4.0 8.2 1.0 C A:GLU83 4.0 8.4 1.0 CD1 A:TYR84 4.1 9.0 1.0 CB A:LYS87 4.1 10.5 0.5 CB A:LYS87 4.1 10.0 0.5 CB A:TYR84 4.2 8.7 1.0 CB A:GLU83 4.3 8.3 1.0 CG A:LYS87 4.4 14.1 0.5 CG A:LYS87 4.5 13.0 0.5 O A:HOH333 4.6 16.3 1.0 CG A:TYR84 4.6 8.0 1.0 CA A:GLU83 4.8 8.2 1.0 NZ A:LYS87 4.9 22.6 0.5 O A:HOH460 4.9 37.6 1.0

Chlorine binding site 2 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl236 b:0.6 occ:1.00 O A:HOH331 2.5 19.4 1.0 O A:HOH470 2.6 83.7 1.0 OE2 A:GLU153 2.6 24.2 0.4 NZ A:LYS124 3.4 15.7 1.0 CE A:LYS124 3.7 12.0 1.0 CA A:ALA150 3.8 7.5 1.0 N A:ALA150 3.8 7.8 1.0 OG A:SER149 3.8 13.7 0.6 CD A:GLU153 3.8 22.4 0.4 CB A:ALA150 4.0 8.9 1.0 CD A:LYS124 4.1 9.0 1.0 OE1 A:GLU153 4.1 27.7 0.6 C A:SER149 4.1 8.0 1.0 CB A:SER149 4.3 10.9 0.6 CB A:SER149 4.4 10.8 0.4 O A:SER149 4.4 8.9 1.0 OE1 A:GLU153 4.6 22.4 0.4 O A:SER146 4.7 8.8 1.0 CD2 A:LEU121 4.9 12.3 1.0 CG A:GLU153 4.9 14.9 0.4 CA A:SER149 4.9 8.9 0.6 CA A:SER149 4.9 9.1 0.4

Chlorine binding site 3 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl237 b:47.3 occ:1.00 O A:HOH447 2.2 33.5 1.0 O A:HOH278 3.0 13.8 1.0 N A:TYR19 3.5 8.4 1.0 N A:GLU20 3.6 8.3 1.0 CG A:GLU20 3.9 12.9 0.5 CB A:GLU20 4.0 10.5 0.5 C A:ARG18 4.0 8.0 1.0 CA A:ARG18 4.1 8.6 1.0 CB A:GLU20 4.1 10.4 0.5 O A:GLU17 4.2 14.5 1.0 OE1 A:GLU20 4.3 28.2 0.5 CD A:GLU20 4.3 19.0 0.5 O A:HOH255 4.3 47.3 1.0 CA A:TYR19 4.3 8.3 1.0 CA A:GLU20 4.4 8.6 0.5 C A:TYR19 4.4 7.5 1.0 CA A:GLU20 4.4 8.6 0.5 O A:HOH442 4.6 57.6 1.0 O A:HOH440 4.6 29.2 1.0 CB A:TYR19 4.7 9.6 1.0 O A:ARG18 4.9 8.0 1.0

Chlorine binding site 4 out of 4 in the 14-3-3 Sigma in Complex with Yap PS127-Peptide


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 Yap PS127-Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl238 b:0.7 occ:1.00 OXT A:THR231 2.4 30.7 1.0 O A:THR228 2.4 17.4 1.0 C A:THR231 3.4 26.6 1.0 C A:THR228 3.6 13.5 1.0 O A:HOH489 3.7 47.3 1.0 O A:THR231 3.9 28.8 1.0 CA A:THR228 4.2 13.9 1.0 CG2 A:THR228 4.3 18.9 1.0 N A:THR231 4.4 18.3 1.0 CA A:THR231 4.4 21.6 1.0 N A:LEU229 4.6 12.8 1.0 OG1 A:THR231 4.8 23.9 1.0 C A:LEU229 4.8 14.6 1.0 CA A:LEU229 4.8 14.7 0.5 CA A:LEU229 4.9 13.5 0.5 CB A:THR228 4.9 14.6 1.0 O A:LEU229 5.0 20.6 1.0 O A:LEU227 5.0 13.2 1.0

B.Schumacher, M.Skwarczynska, R.Rose, C.Ottmann. Structure of A 14-3-3[Sigma]-Yap Phosphopeptide Complex at 1.15 A Resolution Acta Crystallogr.,Sect.F V. 66 978 2010.
ISSN: ESSN 1744-3091
PubMed: 20823509
DOI: 10.1107/S1744309110025479