Chlorine in PDB 7ba7: Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba7 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)	45.16 / 1.45
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.319, 111.74, 62.135, 90, 90, 90
R / Rfree (%)	19.1 / 20.8

The structure of Cys-42-Tethered Stabilizer 9 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-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cys-42-Tethered Stabilizer 9 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-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:31.3 occ:1.00 CL A:T5W304 0.0 31.3 1.0 C4 A:T5W304 1.8 27.9 1.0 C5 A:T5W304 2.7 26.3 1.0 C3 A:T5W304 2.7 23.4 1.0 CD A:LYS122 3.5 17.2 1.0 CE A:LYS122 3.5 17.4 1.0 CA A:ILE168 3.6 15.5 1.0 O A:ILE168 3.8 15.5 1.0 C6 A:T5W304 4.0 23.1 1.0 O A:PRO167 4.0 16.8 1.0 C2 A:T5W304 4.0 25.9 1.0 CG2 A:ILE168 4.1 21.2 1.0 CA A:GLY171 4.1 16.3 1.0 NZ A:LYS122 4.2 18.7 1.0 C A:ILE168 4.2 14.7 1.0 CB A:ILE168 4.2 18.5 1.0 O A:HOH527 4.3 24.5 1.0 CE2 A:PHE119 4.3 21.1 1.0 CD2 A:PHE119 4.3 19.4 1.0 CG1 A:ILE168 4.3 21.1 1.0 N A:LEU172 4.4 13.1 1.0 C A:GLY171 4.5 14.9 1.0 N A:ILE168 4.5 17.1 1.0 C7 A:T5W304 4.5 27.4 1.0 CG2 B:VAL595 4.6 21.5 1.0 C A:PRO167 4.6 16.9 1.0 N A:GLY171 4.6 15.5 1.0 CG A:LYS122 4.9 15.3 1.0

Chlorine binding site 2 out of 2 in the Cys-42-Tethered Stabilizer 9 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 2 of Cys-42-Tethered Stabilizer 9 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:37.8 occ:1.00 CL1 A:T5W304 0.0 37.8 1.0 C6 A:T5W304 1.8 23.1 1.0 C7 A:T5W304 2.8 27.4 1.0 C5 A:T5W304 2.8 26.3 1.0 O B:HOH602 3.2 33.2 1.0 OXT B:VAL595 3.3 25.1 1.0 OG A:SER45 3.4 34.2 1.0 S A:T5W304 3.7 23.7 1.0 C11 A:T5W304 3.9 24.6 1.0 C4 A:T5W304 4.0 27.9 1.0 C2 A:T5W304 4.1 25.9 1.0 CG2 A:VAL46 4.2 20.6 1.0 C B:VAL595 4.5 23.1 1.0 CB A:SER45 4.5 20.3 1.0 C3 A:T5W304 4.6 23.4 1.0 O A:HOH527 4.7 24.5 1.0 CZ A:PHE119 5.0 20.8 1.0

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