Chlorine in PDB 8aqe: Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295), PDB code: 8aqe was solved by E.J.Visser, E.M.F.Vandenboorn, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.09 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.941, 112.391, 62.426, 90, 90, 90
R / Rfree (%)	19.8 / 24

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295) also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295) (pdb code 8aqe). 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 Molecular Stabilizer For Eralpha and 14-3-3 (1080295), PDB code: 8aqe:

Chlorine binding site 1 out of 1 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:16.6 occ:1.00 CL2 A:NE9303 0.0 16.6 1.0 C13 A:NE9303 1.7 18.8 1.0 C14 A:NE9303 2.7 15.6 1.0 C12 A:NE9303 2.7 15.7 1.0 CD A:LYS122 3.4 7.7 1.0 CE A:LYS122 3.5 7.5 1.0 CA A:ILE168 3.7 9.2 1.0 O A:ILE168 3.8 10.2 1.0 C15 A:NE9303 4.0 14.0 1.0 C11 A:NE9303 4.0 18.8 1.0 CA A:GLY171 4.1 8.8 1.0 CE1 A:PHE119 4.1 13.9 1.0 CD1 A:PHE119 4.1 11.6 1.0 CG2 A:ILE168 4.1 10.1 1.0 O A:HOH524 4.2 24.2 1.0 NZ A:LYS122 4.2 8.9 1.0 C A:ILE168 4.2 10.5 1.0 O A:PRO167 4.3 9.1 1.0 CB A:ILE168 4.3 12.1 1.0 N A:LEU172 4.4 7.0 1.0 CG1 A:ILE168 4.4 14.2 1.0 C A:GLY171 4.4 7.1 1.0 C10 A:NE9303 4.5 15.8 1.0 N A:ILE168 4.6 10.8 1.0 CG2 B:VAL595 4.7 12.0 1.0 N A:GLY171 4.7 9.0 1.0 C A:PRO167 4.8 9.9 1.0 CG A:LYS122 4.8 6.3 1.0

M.Konstantinidou, E.J.Visser, E.Vandenboorn, S.Chen, P.Jaishankar, M.Overmans, S.Dutta, R.J.Neitz, A.R.Renslo, C.Ottmann, L.Brunsveld, M.R.Arkin. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 Sigma /Er Alpha Protein-Protein Interaction From Nonselective Fragments. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37676236
DOI: 10.1021/JACS.3C05161