Chlorine in PDB 8av0: Small Molecule Stabilizer (Compound 1) For C-Raf PS259 and 14-3-3

All present enzymatic activity of Small Molecule Stabilizer (Compound 1) For C-Raf PS259 and 14-3-3:
2.7.11.1;

The structure of Small Molecule Stabilizer (Compound 1) For C-Raf PS259 and 14-3-3, PDB code: 8av0 was solved by E.J.Visser, E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.31 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.879, 112.286, 62.865, 90, 90, 90
R / Rfree (%)	14.6 / 18

The structure of Small Molecule Stabilizer (Compound 1) For C-Raf PS259 and 14-3-3 also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Small Molecule Stabilizer (Compound 1) For C-Raf PS259 and 14-3-3 (pdb code 8av0). 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 1) For C-Raf PS259 and 14-3-3, PDB code: 8av0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 1) For C-Raf PS259 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 1) For C-Raf PS259 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:16.3 occ:1.00 O A:HOH597 3.0 27.0 1.0 O A:HOH582 3.1 23.5 1.0 HA A:TYR84 3.1 13.7 1.0 HD2 A:LYS87 3.1 27.4 1.0 HD1 A:TYR84 3.2 15.3 1.0 HB2 A:LYS87 3.4 17.2 1.0 HB3 A:GLU83 3.5 14.3 1.0 HB2 A:TYR84 3.7 14.5 1.0 CA A:TYR84 3.9 11.5 1.0 O A:GLU83 3.9 12.5 1.0 CD A:LYS87 3.9 22.9 1.0 HD3 A:LYS87 4.0 27.4 1.0 HB3 A:LYS87 4.0 17.2 1.0 C A:GLU83 4.0 11.3 1.0 N A:TYR84 4.0 10.7 1.0 CD1 A:TYR84 4.1 12.8 1.0 CB A:LYS87 4.1 14.4 1.0 CB A:TYR84 4.2 12.1 1.0 CB A:GLU83 4.3 12.0 1.0 HB2 A:GLU83 4.3 14.3 1.0 H A:TYR84 4.5 12.8 1.0 CG A:LYS87 4.5 17.7 1.0 O A:HOH443 4.5 19.5 1.0 CG A:TYR84 4.6 11.9 1.0 HG3 A:LYS87 4.7 21.1 1.0 HZ2 A:LYS87 4.7 35.2 1.0 CA A:GLU83 4.8 12.0 1.0 H A:LYS87 4.9 14.8 1.0 O A:HOH622 4.9 42.9 1.0 O A:HOH627 4.9 46.0 1.0

Chlorine binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 1) For C-Raf PS259 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 1) For C-Raf PS259 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:29.0 occ:1.00 CL1 A:O6C305 0.0 29.0 1.0 C7 A:O6C305 1.7 26.2 1.0 C8 A:O6C305 2.7 26.5 1.0 C6 A:O6C305 2.7 24.2 1.0 H9 A:O6C305 2.8 31.8 1.0 H8 A:O6C305 2.8 28.9 1.0 HZ2 A:LYS122 2.9 14.5 1.0 HE3 A:LYS122 3.1 13.9 1.0 HD12 A:ILE168 3.4 24.2 1.0 HE2 A:PHE119 3.4 19.4 1.0 O A:HOH553 3.4 17.6 1.0 HD3 A:LYS122 3.5 13.5 1.0 NZ A:LYS122 3.5 12.2 1.0 HZ1 A:LYS122 3.6 14.5 1.0 CE A:LYS122 3.7 11.6 1.0 CE2 A:PHE119 3.8 16.2 1.0 HG21 P:THR260 3.9 21.9 1.0 C9 A:O6C305 4.0 26.2 1.0 C5 A:O6C305 4.0 23.0 1.0 O A:HOH457 4.0 22.9 1.0 CD A:LYS122 4.1 11.3 1.0 O3 A:O6C305 4.1 25.1 1.0 HD13 A:ILE168 4.1 24.2 1.0 CD1 A:ILE168 4.2 20.2 1.0 HD2 A:PHE119 4.2 18.6 1.0 CD2 A:PHE119 4.2 15.5 1.0 HG23 A:ILE168 4.2 20.6 1.0 O A:HOH516 4.2 20.6 1.0 HZ3 A:LYS122 4.3 14.5 1.0 HA A:ILE168 4.4 17.0 1.0 CZ A:PHE119 4.4 15.5 1.0 HD2 A:LYS122 4.5 13.5 1.0 C4 A:O6C305 4.5 24.9 1.0 HD11 A:ILE168 4.5 24.2 1.0 HZ A:PHE119 4.5 18.6 1.0 H22 A:O6C305 4.5 25.4 1.0 HE2 A:LYS122 4.5 13.9 1.0 HG22 P:THR260 4.5 21.9 1.0 O P:HOH306 4.6 29.3 1.0 CG2 P:THR260 4.7 18.3 1.0 H10 A:O6C305 4.7 31.4 1.0 H7 A:O6C305 4.7 27.5 1.0 O A:HOH421 4.8 24.5 1.0 HA3 A:GLY171 4.9 12.4 1.0 O A:HOH444 5.0 32.6 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