Chlorine in PDB 6y44: 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide

The structure of 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide, PDB code: 6y44 was solved by A.Ballone, R.A.Lau, F.P.A.Zweipfenning, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 1.71
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.769, 111.627, 62.792, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.2

The structure of 14-3-3 Sigma in Complex with Phosphorylated SOS1 Peptide 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 Phosphorylated SOS1 Peptide (pdb code 6y44). 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 Phosphorylated SOS1 Peptide, PDB code: 6y44:
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 Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:29.8 occ:0.00 O A:HOH582 2.5 39.2 1.0 CA A:TYR84 3.8 25.1 1.0 O A:GLU83 3.9 25.1 1.0 CD A:LYS87 3.9 36.7 0.7 C A:GLU83 4.0 25.4 1.0 N A:TYR84 4.0 22.4 1.0 CD1 A:TYR84 4.1 26.2 1.0 CB A:LYS87 4.1 30.2 0.7 CB A:LYS87 4.1 30.1 0.3 CB A:TYR84 4.3 19.6 1.0 CB A:GLU83 4.3 26.7 1.0 O A:HOH457 4.5 36.7 1.0 CG A:LYS87 4.7 34.7 0.3 CG A:LYS87 4.7 35.5 0.7 CG A:TYR84 4.7 20.9 1.0 CA A:GLU83 4.8 25.7 1.0 CD A:LYS87 5.0 35.5 0.3

Chlorine binding site 2 out of 4 in the 14-3-3 Sigma in Complex with Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:99.7 occ:0.00 O A:HOH449 2.4 28.4 1.0 O A:HOH412 3.0 45.6 1.0 NZ A:LYS124 3.1 36.9 1.0 CE A:LYS124 3.4 30.2 1.0 OG A:SER149 3.9 34.2 0.7 CD A:LYS124 4.2 28.6 1.0 N A:ALA150 4.2 22.6 1.0 CA A:ALA150 4.3 22.0 1.0 O A:HOH488 4.4 51.3 1.0 CB A:ALA150 4.4 22.1 1.0 CB A:SER149 4.4 26.6 0.7 CB A:SER149 4.4 26.6 0.3 C A:SER149 4.5 25.0 1.0 O A:SER149 4.8 23.1 1.0 OE1 A:GLU153 4.8 40.7 1.0 O A:SER146 4.8 24.0 1.0

Chlorine binding site 3 out of 4 in the 14-3-3 Sigma in Complex with Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:31.4 occ:0.00 O A:HOH543 2.5 38.5 1.0 O A:HOH553 2.7 25.3 1.0 N A:GLU20 3.5 22.0 1.0 N A:TYR19 3.7 22.7 1.0 CG A:GLU20 3.7 31.4 1.0 CB A:GLU20 3.8 22.3 1.0 O A:HOH570 4.0 37.1 1.0 OE1 A:GLU20 4.1 62.3 1.0 CD A:GLU20 4.1 59.7 1.0 C A:ARG18 4.1 22.4 1.0 CA A:ARG18 4.2 22.7 1.0 CA A:GLU20 4.3 22.4 1.0 O A:HOH572 4.4 42.6 1.0 C A:TYR19 4.5 21.9 1.0 CA A:TYR19 4.5 24.3 1.0 O A:GLU17 4.6 28.9 1.0 CB A:ARG18 4.9 26.9 1.0 CB A:TYR19 4.9 23.7 1.0 O A:ARG18 5.0 22.3 1.0 OE2 A:GLU20 5.0 67.1 1.0

Chlorine binding site 4 out of 4 in the 14-3-3 Sigma in Complex with Phosphorylated SOS1 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 Phosphorylated SOS1 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:64.1 occ:0.00 O A:THR228 3.1 38.3 1.0 O A:HOH578 3.2 56.3 1.0 C A:THR231 3.9 55.2 1.0 O A:THR231 4.1 63.9 1.0 C A:THR228 4.2 48.0 1.0 CG2 A:THR228 4.3 41.3 1.0 CA A:THR228 4.8 33.3 1.0

A.Ballone, R.A.Lau, F.P.A.Zweipfenning, C.Ottmann. A New Soaking Procedure For X-Ray Crystallographic Structural Determination of Protein-Peptide Complexes. Acta Crystallogr.,Sect.F V. 76 501 2020.
ISSN: ESSN 2053-230X
PubMed: 33006579
DOI: 10.1107/S2053230X2001122X