Chlorine in PDB 8a6h: Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3

All present enzymatic activity of Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3:
2.7.11.1;

The structure of Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3, PDB code: 8a6h was solved by D.N.Kenanova, E.J.Visser, J.Virta, E.Sijbesma, F.Centorrino, M.Zhong, H.Vickery, J.Neitz, L.Brunsveld, C.Ottmann, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.63 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.499, 112.234, 62.756, 90, 90, 90
R / Rfree (%)	15.3 / 17.4

The structure of Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Fluorine	(F)	3 atoms

The binding sites of Chlorine atom in the Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3 (pdb code 8a6h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3, PDB code: 8a6h:

Chlorine binding site 1 out of 1 in the Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Stabilizer (Compound 7) For C-Raf and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:14.6 occ:1.00 O A:HOH699 3.0 23.4 1.0 O A:HOH659 3.1 19.1 1.0 HA A:TYR84 3.1 13.3 1.0 HD2 A:LYS87 3.1 22.1 1.0 HD1 A:TYR84 3.2 13.3 1.0 HB2 A:LYS87 3.4 13.5 1.0 HB3 A:GLU83 3.6 13.5 1.0 HB2 A:TYR84 3.8 12.2 1.0 CA A:TYR84 3.9 11.1 1.0 HD3 A:LYS87 3.9 22.1 1.0 CD A:LYS87 3.9 18.5 1.0 O A:GLU83 3.9 11.3 1.0 HB3 A:LYS87 4.0 13.5 1.0 C A:GLU83 4.1 9.9 1.0 CB A:LYS87 4.1 11.2 1.0 N A:TYR84 4.1 10.7 1.0 CD1 A:TYR84 4.1 11.1 1.0 CB A:TYR84 4.3 10.2 1.0 CB A:GLU83 4.4 11.2 1.0 HB2 A:GLU83 4.5 13.5 1.0 CG A:LYS87 4.5 16.7 1.0 O A:HOH443 4.5 19.1 1.0 H A:TYR84 4.6 12.8 1.0 HG3 A:LYS87 4.6 20.0 1.0 CG A:TYR84 4.7 10.3 1.0 HZ3 A:LYS87 4.8 45.4 1.0 O A:HOH696 4.8 33.1 1.0 CA A:GLU83 4.9 10.7 1.0 H A:LYS87 4.9 11.4 1.0

D.N.Kenanova, E.J.Visser, J.M.Virta, E.Sijbesma, F.Centorrino, H.R.Vickery, M.Zhong, R.J.Neitz, L.Brunsveld, C.Ottmann, M.R.Arkin. A Systematic Approach to the Discovery of Protein–Protein Interaction Stabilizers Acs Cent.Sci. 2023.
ISSN: ESSN 2374-7951
DOI: 10.1021/ACSCENTSCI.2C01449