Chlorine in PDB 8av7: Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent), PDB code: 8av7 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)	45.43 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.977, 111.839, 62.521, 90, 90, 90
R / Rfree (%)	14.9 / 17.1

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent) also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent) (pdb code 8av7). 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 Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent), PDB code: 8av7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent)


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 (1074202 - Non Covalent) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:28.5 occ:1.00 CL1 A:O4I304 0.0 28.5 1.0 C7 A:O4I304 1.7 25.3 1.0 C8 A:O4I304 2.7 25.1 1.0 C6 A:O4I304 2.7 25.4 1.0 O A:HOH487 3.3 23.7 1.0 NZ A:LYS122 3.5 13.2 1.0 CE A:LYS122 3.5 12.4 1.0 O A:HOH509 3.6 23.1 1.0 O B:HOH603 3.6 20.2 1.0 CD A:LYS122 3.9 11.2 1.0 C9 A:O4I304 3.9 27.3 1.0 C5 A:O4I304 4.0 25.7 1.0 CD1 A:ILE168 4.0 20.1 1.0 OXT B:VAL595 4.1 18.6 1.0 CE2 A:PHE119 4.2 15.9 1.0 C4 A:O4I304 4.5 26.6 1.0 C B:VAL595 4.6 15.1 1.0 O B:VAL595 4.6 16.7 1.0 CG2 B:VAL595 4.7 17.5 1.0 CD2 A:PHE119 4.7 15.4 1.0 CZ A:PHE119 4.8 15.7 1.0 O A:HOH493 4.9 18.1 1.0

Chlorine binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1074202 - Non Covalent) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:34.0 occ:1.00 CL2 A:O4I304 0.0 34.0 1.0 C16 A:O4I304 1.8 28.1 1.0 C15 A:O4I304 2.8 25.2 1.0 N2 A:O4I304 3.0 26.9 1.0 O A:HOH628 3.1 49.8 1.0 O A:HOH585 3.4 39.3 1.0 OE1 A:GLU115 3.8 42.2 1.0 O3 A:O4I304 4.0 21.6 1.0 ND2 A:ASN166 4.0 20.5 1.0 CG1 A:ILE168 4.1 18.0 1.0 CD A:PRO167 4.2 16.4 1.0 C14 A:O4I304 4.4 26.3 1.0 OD1 A:ASN166 4.5 16.7 1.0 CG A:ASN166 4.6 16.6 1.0 CD1 A:ILE168 4.7 20.1 1.0 CG A:PRO167 4.8 18.7 1.0 CB A:PRO167 4.8 16.1 1.0 N A:ILE168 4.9 13.8 1.0 C17 A:O4I304 4.9 26.5 1.0 CD A:GLU115 4.9 40.4 1.0 N A:PRO167 4.9 14.4 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