Chlorine in PDB 7b9t: Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi, PDB code: 7b9t was solved by E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.31 / 1.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.972, 112.514, 62.701, 90, 90, 90
R / Rfree (%)	18.5 / 19.4

The structure of Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi (pdb code 7b9t). 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 Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi, PDB code: 7b9t:

Chlorine binding site 1 out of 1 in the Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cys-45-Tethered Stabilizer 5 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:27.0 occ:0.63 CL A:T4Z304 0.0 27.0 0.6 C8 A:T4Z304 1.8 23.3 0.6 C7 A:T4Z304 2.8 24.4 0.6 C9 A:T4Z304 2.8 24.5 0.6 CE A:LYS122 3.6 12.6 1.0 CD A:LYS122 3.8 12.4 1.0 CA A:ILE168 3.9 12.6 1.0 C6 A:T4Z304 4.1 25.0 0.6 C10 A:T4Z304 4.1 25.9 0.6 CA A:GLY171 4.1 11.3 1.0 NZ A:LYS122 4.1 14.3 1.0 O A:PRO167 4.1 12.3 1.0 CG2 B:VAL595 4.1 18.6 1.0 O A:ILE168 4.2 11.8 1.0 C A:GLY171 4.5 9.4 1.0 C A:ILE168 4.5 11.5 1.0 C5 A:T4Z304 4.6 28.8 0.6 CG2 A:ILE168 4.6 15.8 1.0 CB A:ILE168 4.6 16.7 1.0 N A:LEU172 4.6 10.2 1.0 N A:GLY171 4.6 10.7 1.0 O A:HOH594 4.7 21.0 1.0 N A:ILE168 4.7 12.1 1.0 CG1 A:ILE168 4.7 18.4 1.0 C A:PRO167 4.7 11.4 1.0 CE2 A:PHE119 5.0 14.7 0.6 CD2 A:PHE119 5.0 13.2 0.6

E.Sijbesma, K.K.Hallenbeck, S.A.Andrei, R.R.Rust, J.M.C.Adriaans, L.Brunsveld, M.R.Arkin, C.Ottmann. Exploration of A 14-3-3 Ppi Pocket By Covalent Fragments As Stabilizers. Acs Med.Chem.Lett. V. 12 976 2021.
ISSN: ISSN 1948-5875
PubMed: 34136078
DOI: 10.1021/ACSMEDCHEMLETT.1C00088