Chlorine in PDB 8a6f: Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3

All present enzymatic activity of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3:
2.7.11.1;

The structure of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3, PDB code: 8a6f 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)	45.77 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.944, 112.909, 62.794, 90, 90, 90
R / Rfree (%)	16.2 / 18.1

The structure of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3 also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3 (pdb code 8a6f). 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 Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3, PDB code: 8a6f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 8) 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 8) For C-Raf and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.3 occ:1.00 O A:HOH656 2.9 28.8 1.0 O A:HOH642 3.0 23.9 1.0 HA A:TYR84 3.1 16.3 1.0 HD2 A:LYS87 3.1 29.9 1.0 HD1 A:TYR84 3.2 17.3 1.0 HB2 A:LYS87 3.4 17.9 1.0 HB3 A:GLU83 3.5 16.9 1.0 HB2 A:TYR84 3.8 15.7 1.0 CA A:TYR84 3.8 13.6 1.0 CD A:LYS87 3.8 24.9 1.0 HD3 A:LYS87 3.9 29.9 1.0 O A:GLU83 3.9 14.6 1.0 C A:GLU83 4.0 14.7 1.0 N A:TYR84 4.0 13.8 1.0 CD1 A:TYR84 4.1 14.4 1.0 HB3 A:LYS87 4.1 17.9 1.0 CB A:LYS87 4.1 14.9 1.0 CB A:TYR84 4.2 13.1 1.0 CB A:GLU83 4.4 14.1 1.0 CG A:LYS87 4.4 22.5 1.0 HB2 A:GLU83 4.5 16.9 1.0 H A:TYR84 4.5 16.5 1.0 O A:HOH439 4.5 22.2 1.0 HG3 A:LYS87 4.6 27.0 1.0 CG A:TYR84 4.6 11.8 1.0 O A:HOH666 4.8 36.9 1.0 CA A:GLU83 4.9 14.4 1.0 HZ3 A:LYS87 4.9 46.5 1.0 H A:LYS87 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 8) 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 2 of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:46.1 occ:1.00 CL A:O56304 0.0 46.1 1.0 C13 A:O56304 1.8 32.6 1.0 C14 A:O56304 2.7 29.8 1.0 F1 A:O56304 2.7 32.4 1.0 C11 A:O56304 2.8 30.2 1.0 HD12 A:LEU218 2.8 47.4 1.0 H16 A:O56304 2.8 35.7 1.0 HB2 A:LEU218 2.9 24.1 1.0 HA A:ASP215 2.9 25.8 1.0 C12 A:O56304 3.1 36.0 1.0 HD13 A:LEU218 3.2 47.4 1.0 F3 A:O56304 3.3 38.2 1.0 CD1 A:LEU218 3.4 39.5 1.0 HB3 A:LEU218 3.5 24.1 1.0 O A:ASP215 3.5 21.8 1.0 CB A:LEU218 3.6 20.1 1.0 HG13 A:ILE219 3.8 24.9 1.0 CA A:ASP215 3.8 21.5 1.0 HG21 P:VAL263 3.8 36.0 1.0 OD1 A:ASP215 4.0 30.7 1.0 C15 A:O56304 4.0 30.5 1.0 C10 A:O56304 4.0 29.4 1.0 CG A:LEU218 4.1 34.8 1.0 HB3 A:ASP215 4.1 26.9 1.0 C A:ASP215 4.1 22.2 1.0 HD11 A:LEU218 4.2 47.4 1.0 O A:HOH703 4.4 46.7 1.0 CB A:ASP215 4.4 22.4 1.0 HD11 A:ILE219 4.4 28.8 1.0 HG A:LEU218 4.4 41.7 1.0 F2 A:O56304 4.4 34.3 1.0 C9 A:O56304 4.5 26.8 1.0 CG A:ASP215 4.6 30.3 1.0 CG1 A:ILE219 4.6 20.8 1.0 O A:LYS214 4.6 23.1 1.0 H A:ILE219 4.7 19.1 1.0 CG2 P:VAL263 4.7 30.0 1.0 HG12 A:ILE219 4.7 24.9 1.0 HG11 P:VAL263 4.7 38.6 1.0 H15 A:O56304 4.8 36.6 1.0 N A:ASP215 4.9 20.2 1.0 H A:LEU218 4.9 23.1 1.0 CA A:LEU218 4.9 20.1 1.0 H17 A:O56304 4.9 35.2 1.0 HG22 P:VAL263 4.9 36.0 1.0 CD1 A:ILE219 5.0 24.0 1.0 N A:ILE219 5.0 15.9 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