Chlorine in PDB 6g8q: 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide

The structure of 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide, PDB code: 6g8q was solved by S.A.Andrei, V.Thijssen, L.Brunsveld, C.Ottmann, L.G.Milroy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.95 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.108, 111.900, 62.620, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 17.5

The structure of 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide (pdb code 6g8q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide, PDB code: 6g8q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.4 occ:1.00 HZ3 A:LYS9 2.2 17.2 1.0 HD3 A:LYS9 3.0 14.7 1.0 NZ A:LYS9 3.1 14.3 1.0 HZ2 A:LYS9 3.4 17.2 1.0 HZ A:PHE25 3.5 17.5 1.0 HZ1 A:LYS9 3.6 17.2 1.0 CD A:LYS9 3.7 12.2 1.0 CE A:LYS9 3.8 12.6 1.0 HE2 A:LYS9 3.8 15.1 1.0 HE2 A:MET1 3.9 19.4 1.0 HE2 A:PHE25 4.0 14.2 1.0 HD2 A:LYS9 4.1 14.7 1.0 CZ A:PHE25 4.3 14.6 1.0 HE3 A:MET1 4.5 19.4 1.0 CE2 A:PHE25 4.5 11.9 1.0 CE A:MET1 4.6 16.2 1.0 HE3 A:LYS9 4.7 15.1 1.0 O A:HOH711 4.8 43.8 1.0 HG2 A:LYS9 5.0 13.0 1.0 CG A:LYS9 5.0 10.8 1.0

Chlorine binding site 2 out of 2 in the 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3SIGMA in Complex with A A130BETA3A and Q133BETA3Q Mutated Yap PS127 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:14.7 occ:0.43 HH12 A:ARG148 2.0 7.3 0.5 HD1 A:HIS180 2.2 14.2 1.0 HG A:SER186 2.2 22.9 1.0 O A:HOH702 2.8 27.3 1.0 ND1 A:HIS180 2.8 11.8 1.0 NH1 A:ARG148 2.8 6.1 0.5 OG A:SER186 2.9 19.1 1.0 HB2 A:SER186 3.0 18.8 1.0 HH11 A:ARG148 3.1 7.3 0.5 HE1 A:HIS180 3.1 16.2 1.0 HB3 A:ALA184 3.1 17.5 1.0 CE1 A:HIS180 3.3 13.5 1.0 HB2 A:ALA184 3.4 17.5 1.0 CB A:SER186 3.4 15.7 1.0 HB3 A:SER186 3.5 18.8 1.0 HG2 A:GLU189 3.6 19.3 1.0 CB A:ALA184 3.7 14.6 1.0 HH22 A:ARG148 3.8 11.1 0.5 CZ A:ARG148 4.0 17.4 0.5 HA A:HIS180 4.0 11.7 1.0 CG A:HIS180 4.0 11.1 1.0 HB1 A:ALA184 4.0 17.5 1.0 HB3 A:GLU189 4.1 17.1 1.0 HE2 A:PHE179 4.1 18.1 1.0 O A:HOH609 4.1 24.6 1.0 NH2 A:ARG148 4.3 9.3 0.5 O A:HOH669 4.3 38.9 1.0 HB3 A:HIS180 4.3 15.4 1.0 CG A:GLU189 4.5 16.1 1.0 NE2 A:HIS180 4.5 13.2 1.0 O A:HOH471 4.5 24.5 1.0 HB2 A:GLU189 4.5 17.1 1.0 CB A:HIS180 4.6 12.8 1.0 CB A:GLU189 4.6 14.2 1.0 CA A:HIS180 4.7 9.7 1.0 O A:ALA184 4.7 18.6 1.0 CA A:SER186 4.8 14.2 1.0 CD2 A:HIS180 4.9 11.4 1.0 CE2 A:PHE179 4.9 15.1 1.0 HG3 A:GLU189 5.0 19.3 1.0 HD3 A:ARG148 5.0 20.9 0.5 CA A:ALA184 5.0 15.8 1.0

S.A.Andrei, V.Thijssen, L.Brunsveld, C.Ottmann, L.G.Milroy. A Study on the Effect of Synthetic Alpha-to-BETA3-Amino Acid Mutations on the Binding of Phosphopeptides to 14-3-3 Proteins. Chem.Commun.(Camb.) 2019.
ISSN: ESSN 1364-548X
PubMed: 31763628
DOI: 10.1039/C9CC07982C