Bromine in PDB 8b5p: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10, PDB code: 8b5p was solved by B.A.Somsen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.51 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.47, 111.844, 62.521, 90, 90, 90
R / Rfree (%)	17 / 18.5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Magnesium	(Mg)	2 atoms

The binding sites of Bromine atom in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10 (pdb code 8b5p). 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 Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10, PDB code: 8b5p:

Bromine binding site 1 out of 1 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:19.5 occ:1.00 BR1 A:OQ3304 0.0 19.5 1.0 C7 A:OQ3304 1.9 12.5 1.0 C6 A:OQ3304 2.9 14.1 1.0 C8 A:OQ3304 2.9 12.4 1.0 OG A:SER45 3.7 13.8 1.0 CB A:SER45 3.8 10.1 1.0 NZ A:LYS49 3.8 18.9 1.0 O A:HOH732 3.9 30.4 1.0 O A:HOH606 3.9 16.9 1.0 O A:ASN42 4.0 10.1 1.0 CG2 A:VAL46 4.1 12.6 1.0 CZ A:PHE119 4.1 9.9 1.0 CE A:LYS49 4.2 23.1 1.0 C5 A:OQ3304 4.2 9.7 1.0 C9 A:OQ3304 4.2 14.2 1.0 O A:HOH455 4.2 23.5 1.0 CA A:ASN42 4.2 9.2 1.0 OD1 A:ASN42 4.3 23.2 1.0 CE2 A:PHE119 4.3 9.8 1.0 N A:VAL46 4.4 8.8 1.0 CB A:ASN42 4.5 10.5 1.0 C A:ASN42 4.6 7.8 1.0 CG A:ASN42 4.6 16.2 1.0 C11 A:OQ3304 4.7 12.4 1.0 C A:SER45 4.8 9.2 1.0 CA A:SER45 4.8 8.1 1.0

B.A.Somsen, R.J.C.Schellekens, C.J.A.Verhoef, M.R.Arkin, C.Ottmann, P.J.Cossar, L.Brunsveld. Reversible Dual-Covalent Molecular Locking of the 14-3-3/Err Gamma Protein-Protein Interaction As A Molecular Glue Drug Discovery Approach. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 36926879
DOI: 10.1021/JACS.2C12781