Bromine in PDB 7ba3: Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba3 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)	45.31 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.704, 112.201, 62.263, 90, 90, 90
R / Rfree (%)	17.8 / 20.4

The structure of Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Bromine atom in the Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba3:

Bromine binding site 1 out of 1 in the Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cys-42-Tethered Stabilizer 6 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:21.8 occ:1.00 BR A:T5N304 0.0 21.8 1.0 C5 A:T5N304 1.9 15.9 1.0 C6 A:T5N304 2.8 18.2 1.0 C4 A:T5N304 2.8 20.9 1.0 CE A:LYS122 3.5 12.9 1.0 CD A:LYS122 3.6 13.0 1.0 CA A:ILE168 4.0 13.9 1.0 CE2 A:PHE119 4.0 19.4 1.0 O A:HOH589 4.0 24.4 1.0 NZ A:LYS122 4.0 15.3 1.0 CD2 A:PHE119 4.1 18.3 1.0 C7 A:T5N304 4.1 19.4 1.0 C3 A:T5N304 4.1 20.6 1.0 O A:ILE168 4.2 13.9 1.0 CG2 A:ILE168 4.3 14.4 1.0 CA A:GLY171 4.3 12.9 1.0 CG2 B:VAL595 4.4 17.1 1.0 CG1 A:ILE168 4.4 15.9 1.0 O A:PRO167 4.4 13.2 1.0 CB A:ILE168 4.4 15.2 1.0 C A:ILE168 4.6 12.8 1.0 C2 A:T5N304 4.6 21.3 1.0 C A:GLY171 4.7 10.2 1.0 N A:LEU172 4.7 10.9 1.0 O A:HOH412 4.8 25.7 1.0 N A:ILE168 4.8 12.4 1.0 N A:GLY171 4.9 12.4 1.0 OXT B:VAL595 5.0 21.8 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