Chlorine in PDB 8a65: Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3

The structure of Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3, PDB code: 8a65 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)	45.47 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.879, 112.144, 62.632, 90, 90, 90
R / Rfree (%)	16.7 / 19.3

The structure of Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3 (pdb code 8a65). 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 3) For FOXO1 and 14-3-3, PDB code: 8a65:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 3) For FOXO1 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 3) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:33.2 occ:1.00 CL16 B:L70101 0.0 33.2 1.0 C15 B:L70101 1.8 32.2 1.0 C13 B:L70101 2.8 31.9 1.0 C17 B:L70101 2.8 29.5 1.0 N14 B:L70101 3.1 34.4 1.0 OD1 A:ASN42 3.5 20.3 1.0 OG A:SER45 3.7 15.9 1.0 CB A:SER45 3.8 12.8 1.0 CG A:ASN42 4.0 17.1 1.0 CA A:ASN42 4.0 12.2 1.0 C12 B:L70101 4.0 29.8 1.0 C18 B:L70101 4.1 31.1 1.0 CZ A:PHE119 4.1 14.3 1.0 CB A:ASN42 4.1 14.0 1.0 CE2 A:PHE119 4.1 14.4 1.0 O A:ASN42 4.2 11.8 1.0 CG B:PRO26 4.5 45.9 1.0 C20 B:L70101 4.6 30.5 1.0 CB B:PRO26 4.6 47.8 1.0 C A:ASN42 4.6 12.1 1.0 O A:HOH490 4.6 25.6 1.0 CG2 A:VAL46 4.7 15.3 1.0 ND2 A:ASN42 5.0 21.4 1.0 N A:VAL46 5.0 11.6 1.0

Chlorine binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 3) For FOXO1 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 3) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:32.8 occ:1.00 CL19 B:L70101 0.0 32.8 1.0 C18 B:L70101 1.8 31.1 1.0 C20 B:L70101 2.7 30.5 1.0 C17 B:L70101 2.8 29.5 1.0 CE A:LYS122 3.4 12.0 1.0 CD1 B:TRP25 3.5 40.9 1.0 CD A:LYS122 3.6 11.0 1.0 NZ A:LYS122 3.9 13.8 1.0 CA A:ILE168 3.9 13.7 1.0 C12 B:L70101 4.0 29.8 1.0 CA A:GLY171 4.0 10.2 1.0 O A:ILE168 4.0 12.0 1.0 C15 B:L70101 4.1 32.2 1.0 O A:PRO167 4.1 12.4 1.0 O A:HOH490 4.2 25.6 1.0 NE1 B:TRP25 4.2 40.8 1.0 O A:HOH569 4.2 23.6 1.0 CG2 A:ILE168 4.4 16.2 1.0 C A:GLY171 4.4 9.6 1.0 C A:ILE168 4.5 12.5 1.0 N A:LEU172 4.5 9.9 1.0 CG B:TRP25 4.6 37.9 1.0 C13 B:L70101 4.6 31.9 1.0 N A:GLY171 4.6 10.2 1.0 CB A:ILE168 4.6 15.6 1.0 CG1 A:ILE168 4.7 17.9 1.0 N A:ILE168 4.8 12.8 1.0 C A:PRO167 4.8 12.6 1.0 CD B:PRO26 4.8 46.9 1.0 CB B:TRP25 4.9 36.2 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