Bromine in PDB 7baa: Cys-42-Tethered Stabilizer 12 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 12 of 14-3-3(Sigma)/Era Ppi, PDB code: 7baa 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)	45.48 / 1.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.002, 112.757, 62.486, 90, 90, 90
R / Rfree (%)	18.5 / 19.7

The structure of Cys-42-Tethered Stabilizer 12 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 12 of 14-3-3(Sigma)/Era Ppi (pdb code 7baa). 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 12 of 14-3-3(Sigma)/Era Ppi, PDB code: 7baa:

Bromine binding site 1 out of 1 in the Cys-42-Tethered Stabilizer 12 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 12 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:17.7 occ:1.00 BR A:T5Z304 0.0 17.7 1.0 C6 A:T5Z304 1.9 15.0 1.0 C4 A:T5Z304 2.8 17.6 1.0 C7 A:T5Z304 2.8 16.5 1.0 O1 A:T5Z304 3.0 17.1 1.0 CE A:LYS122 3.5 14.1 1.0 CD A:LYS122 3.6 11.4 1.0 CA A:ILE168 3.7 9.8 1.0 O A:ILE168 4.0 9.7 1.0 CE1 A:PHE119 4.0 10.4 0.5 CA A:GLY171 4.0 9.2 1.0 CD1 A:PHE119 4.1 9.2 0.5 C8 A:T5Z304 4.1 16.1 1.0 C3 A:T5Z304 4.1 16.7 1.0 O A:PRO167 4.2 9.7 1.0 NZ A:LYS122 4.2 13.2 1.0 CG2 B:VAL595 4.3 13.5 1.0 CG2 A:ILE168 4.3 12.8 1.0 CG1 A:ILE168 4.3 12.6 1.0 CB A:ILE168 4.3 11.1 1.0 C A:ILE168 4.4 9.5 1.0 C5 A:T5Z304 4.4 16.9 1.0 C A:GLY171 4.4 8.3 1.0 N A:LEU172 4.4 8.3 1.0 N A:GLY171 4.6 8.8 1.0 N A:ILE168 4.6 9.4 1.0 C2 A:T5Z304 4.6 17.5 1.0 C A:PRO167 4.8 9.1 1.0 CE1 A:PHE119 4.8 13.3 0.5 CD1 A:PHE119 4.8 11.7 0.5

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