Chlorine in PDB 8atr: Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297)

All present enzymatic activity of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297):
2.7.11.1;

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297), PDB code: 8atr 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)	42.23 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	83.106, 113.239, 63.29, 90, 90, 90
R / Rfree (%)	18.7 / 21.1

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297) also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297) (pdb code 8atr). 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 (1075297), PDB code: 8atr:
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 (1075297)


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 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:14.9 occ:1.00 CA A:TYR84 3.9 10.3 1.0 O A:GLU83 3.9 10.2 1.0 CD A:LYS87 4.0 24.7 1.0 C A:GLU83 4.0 10.7 1.0 N A:TYR84 4.1 9.0 1.0 CD1 A:TYR84 4.1 10.3 1.0 CB A:LYS87 4.1 14.5 1.0 CB A:TYR84 4.3 11.0 1.0 CB A:GLU83 4.4 11.9 1.0 CG A:LYS87 4.5 18.2 1.0 O A:HOH450 4.6 16.9 1.0 CG A:TYR84 4.7 10.0 1.0 CA A:GLU83 4.9 10.8 1.0

Chlorine binding site 2 out of 2 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297)


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 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:21.7 occ:1.00 CL2 A:O6L304 0.0 21.7 1.0 C12 A:O6L304 1.7 18.5 1.0 C13 A:O6L304 2.7 16.2 1.0 C11 A:O6L304 2.7 15.6 1.0 O A:HOH561 3.2 14.4 1.0 CE A:LYS122 3.6 9.5 1.0 NZ A:LYS122 3.6 10.6 1.0 CE2 A:PHE119 3.8 13.5 1.0 CD A:LYS122 3.9 9.8 1.0 C14 A:O6L304 4.0 17.3 1.0 C10 A:O6L304 4.0 17.3 1.0 CD2 A:PHE119 4.1 11.0 1.0 O A:HOH507 4.4 25.7 1.0 C9 A:O6L304 4.5 18.6 1.0 CZ A:PHE119 4.5 11.0 1.0 O P:HOH303 4.6 27.3 1.0 O A:HOH405 4.8 23.7 1.0 CG2 P:THR260 4.8 15.3 1.0 CG A:PHE119 5.0 10.9 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