Chlorine in PDB 8ats: Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)

All present enzymatic activity of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306):
2.7.11.1;

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306), PDB code: 8ats was solved by E.J.Visser, M.J.A.M.Overmans, E.M.F.Vandenboorn, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.46 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.627, 112.368, 62.575, 90, 90, 90
R / Rfree (%)	14.7 / 17.1

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) (pdb code 8ats). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306), PDB code: 8ats:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.1 occ:1.00 O A:HOH556 3.1 36.7 1.0 CA A:TYR84 3.8 15.9 1.0 CD A:LYS87 3.9 34.3 1.0 O A:GLU83 4.0 16.3 1.0 N A:TYR84 4.0 15.1 1.0 C A:GLU83 4.1 16.0 1.0 CD1 A:TYR84 4.1 16.7 1.0 CB A:TYR84 4.2 16.2 1.0 CB A:LYS87 4.2 22.4 1.0 CB A:GLU83 4.4 16.6 1.0 CG A:TYR84 4.6 15.1 1.0 CG A:LYS87 4.6 28.8 1.0 O A:HOH433 4.7 27.1 1.0 CA A:GLU83 4.9 16.5 1.0

Chlorine binding site 2 out of 2 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:38.2 occ:1.00 CL2 A:O5I305 0.0 38.2 1.0 C12 A:O5I305 1.7 29.6 1.0 C13 A:O5I305 2.7 33.0 1.0 C11 A:O5I305 2.7 29.9 1.0 CD A:LYS122 2.9 18.0 1.0 CE A:LYS122 3.3 19.9 1.0 O A:HOH503 3.5 26.9 1.0 CG2 A:ILE168 3.6 19.0 1.0 O A:ILE168 3.7 15.5 1.0 CA A:ILE168 3.8 15.9 1.0 NZ A:LYS122 3.9 20.1 1.0 C14 A:O5I305 4.0 30.7 1.0 C10 A:O5I305 4.0 28.9 1.0 CD2 A:PHE119 4.0 18.9 1.0 CB A:ILE168 4.1 17.1 1.0 CG A:LYS122 4.2 14.9 1.0 CG1 A:ILE168 4.2 19.4 1.0 C A:ILE168 4.2 15.2 1.0 CE2 A:PHE119 4.3 19.9 1.0 N A:LEU172 4.5 13.2 1.0 C9 A:O5I305 4.5 31.7 1.0 CB A:LYS122 4.5 13.8 1.0 CA A:PHE119 4.7 12.6 1.0 CG A:PHE119 4.7 15.8 1.0 C A:GLY171 4.8 13.3 1.0 CA A:GLY171 4.9 13.1 1.0 O A:PRO167 4.9 15.7 1.0 O A:HOH417 4.9 37.2 1.0 N A:ILE168 5.0 15.9 1.0

M.Konstantinidou, E.J.Visser, E.Vandenboorn, S.Chen, P.Jaishankar, M.Overmans, S.Dutta, R.J.Neitz, A.R.Renslo, C.Ottmann, L.Brunsveld, M.R.Arkin. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 Sigma /Er Alpha Protein-Protein Interaction From Nonselective Fragments. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37676236
DOI: 10.1021/JACS.3C05161