Chlorine in PDB 8afn: Small Molecule Stabilizer (Compound 1) For Eralpha and 14-3-3

The structure of Small Molecule Stabilizer (Compound 1) For Eralpha and 14-3-3, PDB code: 8afn 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)	45.40 / 1.36
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.742, 111.898, 62.555, 90, 90, 90
R / Rfree (%)	17.3 / 18.5

The structure of Small Molecule Stabilizer (Compound 1) For Eralpha 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 1) For Eralpha and 14-3-3 (pdb code 8afn). 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 1) For Eralpha and 14-3-3, PDB code: 8afn:

Chlorine binding site 1 out of 1 in the Small Molecule Stabilizer (Compound 1) For Eralpha 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 Eralpha and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:21.7 occ:1.00 CL1 A:O6C303 0.0 21.7 1.0 C7 A:O6C303 1.7 17.9 1.0 C8 A:O6C303 2.7 18.9 1.0 C6 A:O6C303 2.7 19.3 1.0 H9 A:O6C303 2.8 22.7 1.0 H8 A:O6C303 2.8 23.2 1.0 HZ1 A:LYS122 2.9 17.3 1.0 HE3 A:LYS122 3.1 17.5 1.0 O A:HOH451 3.2 20.9 1.0 O A:HOH526 3.4 17.8 1.0 HD3 A:LYS122 3.4 16.5 1.0 HD12 A:ILE168 3.5 28.2 1.0 NZ A:LYS122 3.5 14.4 1.0 O B:HOH601 3.6 22.4 1.0 HE2 A:PHE119 3.7 18.3 1.0 CE A:LYS122 3.7 14.6 1.0 HZ3 A:LYS122 3.7 17.3 1.0 HG23 B:VAL595 4.0 20.5 1.0 C9 A:O6C303 4.0 20.7 1.0 C5 A:O6C303 4.0 23.0 1.0 CE2 A:PHE119 4.0 15.2 1.0 O A:HOH470 4.0 23.9 1.0 CD A:LYS122 4.0 13.8 1.0 OXT B:VAL595 4.1 19.6 1.0 CD1 A:ILE168 4.2 23.5 1.0 O3 A:O6C303 4.2 21.1 1.0 HD13 A:ILE168 4.3 28.2 1.0 HZ2 A:LYS122 4.3 17.3 1.0 HZ A:PHE119 4.4 17.1 1.0 O A:HOH423 4.4 22.4 1.0 CZ A:PHE119 4.4 14.2 1.0 HD11 A:ILE168 4.4 28.2 1.0 HD2 A:LYS122 4.4 16.5 1.0 H13 A:O6C303 4.5 23.5 1.0 C4 A:O6C303 4.5 21.1 1.0 HG23 A:ILE168 4.5 21.9 1.0 HE2 A:LYS122 4.6 17.5 1.0 CD2 A:PHE119 4.6 16.6 1.0 HA A:ILE168 4.6 18.1 1.0 OG A:SER45 4.6 21.3 1.0 O B:VAL595 4.7 16.2 1.0 C B:VAL595 4.7 16.9 1.0 HD2 A:PHE119 4.7 19.9 1.0 H10 A:O6C303 4.7 24.8 1.0 H7 A:O6C303 4.7 27.6 1.0 HG A:SER45 4.8 25.6 1.0 CG2 B:VAL595 4.9 17.0 1.0 HA3 A:GLY171 5.0 17.4 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