Chlorine in PDB 6g6x: 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide

The structure of 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide, PDB code: 6g6x 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)	45.49 / 1.13
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.118, 111.849, 62.630, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 16.8

The structure of 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide (pdb code 6g6x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide, PDB code: 6g6x:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the 14-3-3SIGMA in Complex with A P129BETA3P 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 P129BETA3P Mutated Yap PS127 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:19.7 occ:0.67 HH12 A:ARG148 2.0 11.3 0.5 HD1 A:HIS180 2.1 12.7 1.0 HG A:SER186 2.2 14.9 1.0 ND1 A:HIS180 2.8 10.6 1.0 O A:HOH717 2.8 20.2 1.0 NH1 A:ARG148 2.8 9.4 0.5 OG A:SER186 2.9 12.4 1.0 HB2 A:SER186 3.1 14.4 1.0 HB1 A:ALA184 3.1 16.4 1.0 HH11 A:ARG148 3.1 11.3 0.5 HE1 A:HIS180 3.2 12.7 1.0 CB A:SER186 3.3 12.0 1.0 HB3 A:ALA184 3.3 16.4 1.0 CE1 A:HIS180 3.3 10.6 1.0 HB3 A:SER186 3.4 14.4 1.0 CB A:ALA184 3.6 13.7 1.0 HH22 A:ARG148 3.7 18.0 0.5 HG2 A:GLU189 3.7 12.6 1.0 CZ A:ARG148 3.9 13.1 0.5 HA A:HIS180 3.9 11.1 1.0 HB2 A:ALA184 4.0 16.4 1.0 CG A:HIS180 4.0 9.8 1.0 HB3 A:GLU189 4.1 11.9 1.0 NH2 A:ARG148 4.2 15.0 0.5 O A:HOH597 4.2 16.3 1.0 HE2 A:PHE179 4.2 12.8 1.0 HB3 A:HIS180 4.3 11.2 1.0 O A:HOH706 4.4 31.8 1.0 HB2 A:GLU189 4.5 11.9 1.0 O A:HOH523 4.5 16.0 1.0 CG A:GLU189 4.5 10.5 1.0 CB A:HIS180 4.5 9.3 1.0 NE2 A:HIS180 4.6 10.3 1.0 CB A:GLU189 4.6 9.9 1.0 O A:ALA184 4.7 13.9 1.0 CA A:HIS180 4.7 9.2 1.0 O A:HOH654 4.8 37.8 1.0 CA A:SER186 4.8 10.9 1.0 CD2 A:HIS180 4.9 10.1 1.0 CE2 A:PHE179 5.0 10.7 1.0 CA A:ALA184 5.0 12.3 1.0 HH21 A:ARG148 5.0 18.0 0.5

Chlorine binding site 2 out of 4 in the 14-3-3SIGMA in Complex with A P129BETA3P 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 P129BETA3P Mutated Yap PS127 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.5 occ:0.62 HE21 A:GLN152 2.0 17.0 1.0 HH11 A:ARG148 2.1 13.3 0.5 HD2 A:ARG148 2.7 12.4 0.5 O A:HOH597 2.7 16.3 1.0 NE2 A:GLN152 2.8 14.2 1.0 HG2 A:ARG148 2.9 13.3 0.5 NH1 A:ARG148 2.9 11.1 0.5 HG2 A:ARG148 2.9 12.2 0.5 HB2 A:GLN152 3.0 12.9 1.0 HD3 A:ARG148 3.1 14.9 0.5 HE22 A:GLN152 3.2 17.0 1.0 HG2 A:GLN152 3.2 15.3 1.0 HH12 A:ARG148 3.3 13.3 0.5 HZ A:PHE176 3.3 12.8 1.0 CD A:ARG148 3.4 10.4 0.5 CG A:ARG148 3.5 10.2 0.5 CG A:ARG148 3.5 11.1 0.5 HG3 A:ARG148 3.6 12.2 0.5 HG3 A:ARG148 3.6 13.3 0.5 CD A:ARG148 3.6 12.4 0.5 CD A:GLN152 3.6 14.5 1.0 CG A:GLN152 3.7 12.7 1.0 CB A:GLN152 3.7 10.8 1.0 HD2 A:ARG148 3.8 14.9 0.5 CZ A:ARG148 3.9 10.9 0.5 NE A:ARG148 4.1 10.2 0.5 O A:HOH448 4.2 31.9 1.0 HB3 A:GLN152 4.2 12.9 1.0 HD3 A:ARG148 4.2 12.4 0.5 HH11 A:ARG148 4.2 11.3 0.5 CZ A:PHE176 4.2 10.7 1.0 O A:HOH706 4.4 31.8 1.0 O A:ARG148 4.5 9.7 1.0 HG3 A:GLN152 4.6 15.3 1.0 O A:HOH568 4.7 27.5 1.0 HE2 A:PHE176 4.8 13.6 1.0 OE1 A:GLN152 4.8 17.3 1.0 HA A:GLN152 4.9 12.0 1.0 HE1 A:HIS180 4.9 12.7 1.0 CB A:ARG148 4.9 10.1 0.5 CB A:ARG148 4.9 9.5 0.5 CA A:GLN152 4.9 10.0 1.0 HE A:ARG148 4.9 12.3 0.5 NE A:ARG148 5.0 13.3 0.5 HE1 A:PHE176 5.0 11.5 1.0

Chlorine binding site 3 out of 4 in the 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:14.1 occ:1.00 O A:HOH732 3.0 23.2 1.0 HA A:TYR84 3.1 13.2 1.0 HD2 A:LYS87 3.1 22.0 0.6 O A:HOH674 3.1 20.7 1.0 HD1 A:TYR84 3.2 13.4 1.0 HD2 A:LYS87 3.3 19.7 0.4 HD3 A:LYS87 3.3 19.7 0.4 HB2 A:LYS87 3.4 16.9 0.6 HB2 A:LYS87 3.4 15.9 0.4 HB3 A:GLU83 3.5 13.3 1.0 HB2 A:TYR84 3.7 13.1 1.0 CD A:LYS87 3.7 16.4 0.4 CA A:TYR84 3.8 11.0 1.0 HB3 A:LYS87 3.9 15.9 0.4 O A:GLU83 3.9 10.8 1.0 CD A:LYS87 4.0 18.3 0.6 HB3 A:LYS87 4.0 16.9 0.6 CB A:LYS87 4.0 13.2 0.4 C A:GLU83 4.0 10.7 1.0 N A:TYR84 4.0 10.5 1.0 CD1 A:TYR84 4.0 11.2 1.0 CB A:LYS87 4.1 14.1 0.6 CB A:TYR84 4.2 10.9 1.0 HD3 A:LYS87 4.2 22.0 0.6 CB A:GLU83 4.3 11.1 1.0 HB2 A:GLU83 4.3 13.3 1.0 CG A:LYS87 4.4 16.4 0.6 HZ3 A:LYS87 4.5 25.7 0.6 HG3 A:LYS87 4.5 19.6 0.6 H A:TYR84 4.5 12.6 1.0 CG A:LYS87 4.5 14.9 0.4 O A:HOH476 4.5 17.3 1.0 CG A:TYR84 4.6 10.9 1.0 O A:HOH711 4.7 44.6 1.0 HE2 A:LYS87 4.8 22.2 0.4 CA A:GLU83 4.8 11.1 1.0 H A:LYS87 4.9 14.0 0.4 H A:LYS87 4.9 14.7 0.6 CE A:LYS87 4.9 18.5 0.4 HG3 A:LYS87 5.0 17.9 0.4

Chlorine binding site 4 out of 4 in the 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 14-3-3SIGMA in Complex with A P129BETA3P Mutated Yap PS127 Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:20.2 occ:0.57 HZ3 A:LYS11 1.9 19.9 1.0 O A:HOH734 2.7 19.4 1.0 NZ A:LYS11 2.8 16.6 1.0 O A:HOH504 2.8 14.6 1.0 HG2 A:GLN8 2.8 16.8 0.3 HD2 A:LYS11 2.9 16.2 1.0 HG3 A:GLN8 2.9 16.8 0.3 HG21 A:ILE7 3.0 12.8 0.7 HG23 A:ILE7 3.1 11.9 0.3 HA A:GLN8 3.2 13.0 0.3 HA A:GLN8 3.2 11.7 0.7 HZ1 A:LYS11 3.2 19.9 1.0 HZ2 A:LYS11 3.3 19.9 1.0 CG A:GLN8 3.3 14.0 0.3 CE A:LYS11 3.5 15.4 1.0 HE3 A:LYS11 3.6 18.5 1.0 CD A:LYS11 3.6 13.5 1.0 HB2 A:GLN8 3.7 12.5 0.7 HE21 A:GLN8 3.8 21.6 0.3 CA A:GLN8 3.9 10.8 0.3 CA A:GLN8 3.9 9.7 0.7 CG2 A:ILE7 3.9 10.7 0.7 N A:GLN8 4.0 10.0 0.3 N A:GLN8 4.0 9.4 0.7 HD3 A:LYS11 4.1 16.2 1.0 CG2 A:ILE7 4.1 9.9 0.3 HG3 A:GLN8 4.1 14.4 0.7 HG23 A:ILE7 4.1 12.8 0.7 CB A:GLN8 4.2 12.3 0.3 CB A:GLN8 4.2 10.4 0.7 H A:GLN8 4.2 12.1 0.3 H A:GLN8 4.3 11.3 0.7 HB A:ILE7 4.3 12.6 0.7 HG22 A:ILE7 4.4 11.9 0.3 C A:ILE7 4.4 9.3 1.0 HE2 A:LYS11 4.5 18.5 1.0 HG22 A:ILE7 4.5 12.8 0.7 CD A:GLN8 4.5 16.3 0.3 NE2 A:GLN8 4.5 18.0 0.3 HB A:ILE7 4.6 10.7 0.3 HG21 A:ILE7 4.6 11.9 0.3 O A:HOH741 4.6 28.4 1.0 O A:ILE7 4.6 9.8 1.0 CB A:ILE7 4.7 10.5 0.7 CG A:GLN8 4.7 12.0 0.7 O A:HOH426 4.7 27.3 1.0 HB3 A:GLN8 4.7 14.8 0.3 HG3 A:LYS11 4.8 14.6 1.0 O A:HOH709 4.8 33.5 1.0 CG A:LYS11 4.8 12.2 1.0 CB A:ILE7 4.9 8.9 0.3 O A:ALA4 4.9 9.8 1.0 O A:HOH549 4.9 15.5 1.0 HB2 A:GLN8 4.9 14.8 0.3 HB2 A:LYS11 4.9 13.6 1.0 O A:HOH627 5.0 31.1 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