Bromine in PDB 6xy5: Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5

The structure of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5, PDB code: 6xy5 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)	56.05 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.302, 112.109, 62.571, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 17.8

The structure of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 also contains other interesting chemical elements:

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

The binding sites of Bromine atom in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 (pdb code 6xy5). 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 Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5, PDB code: 6xy5:

Bromine binding site 1 out of 1 in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:86.6 occ:1.00 BR1 B:O4E301 0.0 86.6 1.0 C08 B:O4E301 1.9 42.0 1.0 HA A:ILE168 2.7 12.3 1.0 HD3 A:LYS122 2.8 12.2 1.0 HE3 A:LYS122 2.8 17.0 1.0 HG22 A:ILE168 2.8 16.3 1.0 C10 B:O4E301 2.9 29.2 1.0 C07 B:O4E301 2.9 33.3 1.0 HD2 A:LYS122 3.2 12.2 1.0 CD A:LYS122 3.3 10.2 1.0 CE A:LYS122 3.4 14.2 1.0 CA A:ILE168 3.6 10.2 1.0 HG12 A:ILE168 3.6 18.7 1.0 HA3 A:GLY171 3.7 10.8 1.0 HZ2 A:LYS122 3.7 18.4 1.0 O A:ILE168 3.7 9.5 1.0 CG2 A:ILE168 3.7 13.6 1.0 NZ A:LYS122 4.1 15.3 1.0 CB A:ILE168 4.1 12.6 1.0 HD2 A:PHE119 4.1 16.2 1.0 HG21 A:ILE168 4.1 16.3 1.0 C A:ILE168 4.1 8.1 1.0 O A:HOH621 4.1 15.8 1.0 C06 B:O4E301 4.2 43.5 1.0 C11 B:O4E301 4.2 46.2 1.0 H A:LEU172 4.2 8.6 1.0 HE2 A:LYS122 4.3 17.0 1.0 CG1 A:ILE168 4.3 15.6 1.0 O A:PRO167 4.4 9.4 1.0 HZ1 A:LYS122 4.4 18.4 1.0 SG B:CYS180 4.4 19.8 1.0 HG23 A:ILE168 4.4 16.3 1.0 HE2 A:PHE119 4.4 17.5 1.0 CA A:GLY171 4.5 9.0 1.0 H A:GLY171 4.5 9.8 1.0 CD2 A:PHE119 4.5 13.5 1.0 N A:LEU172 4.5 7.2 1.0 HA A:PHE119 4.5 8.8 1.0 N A:ILE168 4.6 8.9 1.0 C A:GLY171 4.6 6.9 1.0 CE2 A:PHE119 4.7 14.6 1.0 HG13 A:ILE168 4.7 18.7 1.0 C12 B:O4E301 4.7 39.9 1.0 CG A:LYS122 4.7 8.8 1.0 HZ3 A:LYS122 4.8 18.4 1.0 HB3 A:LYS122 4.8 9.2 1.0 C A:PRO167 4.9 8.6 1.0 N A:GLY171 4.9 8.2 1.0 HB2 A:LEU172 4.9 9.6 1.0 HB A:ILE168 5.0 15.1 1.0

E.Sijbesma, B.A.Somsen, G.P.Miley, I.A.Leijten-Van De Gevel, L.Brunsveld, M.R.Arkin, C.Ottmann. Fluorescence Anisotropy-Based Tethering For Discovery of Protein-Protein Interaction Stabilizers. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 33196173
DOI: 10.1021/ACSCHEMBIO.0C00646