Chlorine in PDB 8a62: Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3

The structure of Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3, PDB code: 8a62 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)	45.41 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.597, 111.503, 62.707, 90, 90, 90
R / Rfree (%)	15.7 / 18.2

The structure of Small Molecule Stabilizer (Compound 2) 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 2) For FOXO1 and 14-3-3 (pdb code 8a62). 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 2) For FOXO1 and 14-3-3, PDB code: 8a62:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 2) 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 2) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:16.6 occ:1.00 CL15 A:L7L303 0.0 16.6 1.0 C14 A:L7L303 1.8 13.2 1.0 H171 A:L7L303 2.5 15.6 1.0 C13 A:L7L303 2.7 15.0 1.0 C16 A:L7L303 2.7 12.2 1.0 H131 A:L7L303 2.8 17.9 1.0 HE3 A:LYS122 2.9 10.4 1.0 HZ3 A:LYS122 2.9 13.4 1.0 O17 A:L7L303 3.0 13.0 1.0 HD3 A:LYS122 3.1 9.4 1.0 HD1 B:TRP25 3.2 19.9 1.0 HD12 A:ILE168 3.2 23.9 1.0 O A:HOH437 3.4 14.5 1.0 HD3 B:PRO26 3.4 16.5 1.0 CE A:LYS122 3.4 8.7 1.0 HA A:ILE168 3.5 12.6 1.0 NZ A:LYS122 3.5 11.2 1.0 CD A:LYS122 3.6 7.8 1.0 HG21 A:ILE168 3.6 14.4 1.0 O A:HOH508 3.7 14.2 1.0 HD2 A:LYS122 3.7 9.4 1.0 HA3 A:GLY171 3.8 8.5 1.0 HD13 A:ILE168 3.8 23.9 1.0 HZ2 A:LYS122 3.9 13.4 1.0 CD1 A:ILE168 4.0 19.9 1.0 C12 A:L7L303 4.0 13.8 1.0 C18 A:L7L303 4.0 15.0 1.0 CD1 B:TRP25 4.0 16.6 1.0 HE2 A:PHE119 4.2 14.4 1.0 HZ1 A:LYS122 4.3 13.4 1.0 HE2 A:LYS122 4.3 10.4 1.0 CD B:PRO26 4.4 13.8 1.0 CA A:ILE168 4.4 10.5 1.0 HE1 B:TRP25 4.5 18.9 1.0 C20 A:L7L303 4.5 10.9 1.0 HD11 A:ILE168 4.5 23.9 1.0 O B:TRP25 4.5 13.1 1.0 CG2 A:ILE168 4.5 12.0 1.0 CE2 A:PHE119 4.5 12.1 1.0 NE1 B:TRP25 4.7 15.8 1.0 CA A:GLY171 4.7 7.1 1.0 O A:ILE168 4.7 8.6 1.0 HD2 B:PRO26 4.7 16.5 1.0 O A:PRO167 4.8 9.6 1.0 HG A:SER45 4.8 13.2 1.0 HD2 A:PHE119 4.8 12.4 1.0 CB A:ILE168 4.9 10.5 1.0 N B:PRO26 4.9 10.0 1.0 C B:TRP25 4.9 13.0 1.0 CD2 A:PHE119 4.9 10.4 1.0 H A:LEU172 4.9 8.1 1.0 H A:GLY171 4.9 7.8 1.0 HB3 B:TRP25 5.0 19.6 1.0 CG1 A:ILE168 5.0 16.4 1.0

Chlorine binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 2) 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 2) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:15.0 occ:1.00 CL19 A:L7L303 0.0 15.0 1.0 C18 A:L7L303 1.8 15.0 1.0 C16 A:L7L303 2.7 12.2 1.0 C20 A:L7L303 2.7 10.9 1.0 H201 A:L7L303 2.9 13.0 1.0 O17 A:L7L303 2.9 13.0 1.0 HG23 A:VAL46 2.9 16.3 1.0 HA A:ASN42 3.0 10.6 1.0 HB3 A:SER45 3.0 11.7 1.0 HG A:SER45 3.1 13.2 1.0 HG3 B:PRO26 3.2 19.6 1.0 HB3 A:ASN42 3.4 13.0 1.0 OG A:SER45 3.5 11.0 1.0 HZ A:PHE119 3.6 13.7 1.0 O A:ASN42 3.7 8.7 1.0 CB A:SER45 3.7 9.8 1.0 CA A:ASN42 3.7 8.9 1.0 OD1 A:ASN42 3.7 16.4 1.0 CG2 A:VAL46 3.8 13.6 1.0 HB3 B:PRO26 3.8 22.9 1.0 H171 A:L7L303 3.9 15.6 1.0 HG22 A:VAL46 3.9 16.3 1.0 CB A:ASN42 3.9 10.8 1.0 C14 A:L7L303 4.0 13.2 1.0 C12 A:L7L303 4.0 13.8 1.0 H A:VAL46 4.0 8.3 1.0 CG A:ASN42 4.1 14.1 1.0 CG B:PRO26 4.1 16.3 1.0 HG21 A:VAL46 4.1 16.3 1.0 C A:ASN42 4.2 8.2 1.0 HE2 A:PHE119 4.2 14.4 1.0 HB2 A:SER45 4.2 11.7 1.0 CB B:PRO26 4.4 19.1 1.0 N A:VAL46 4.4 7.0 1.0 CZ A:PHE119 4.4 11.4 1.0 C13 A:L7L303 4.5 15.0 1.0 HD3 B:PRO26 4.5 16.5 1.0 HB2 B:PRO26 4.6 22.9 1.0 CE2 A:PHE119 4.7 12.1 1.0 HG2 B:PRO26 4.7 19.6 1.0 O A:HOH724 4.8 39.6 1.0 CA A:SER45 4.8 7.6 1.0 C A:SER45 4.8 6.7 1.0 HB2 A:ASN42 4.8 13.0 1.0 H221 A:L7L303 4.8 38.9 1.0 HA A:VAL46 4.8 10.0 1.0 CB A:VAL46 4.9 11.6 1.0 CD B:PRO26 4.9 13.8 1.0 N A:ASN42 5.0 7.7 1.0 CA A:VAL46 5.0 8.3 1.0 H A:SER45 5.0 8.9 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