Bromine in PDB 6rnu: Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor

The structure of Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor, PDB code: 6rnu was solved by D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.20 / 2.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	96.590, 96.590, 86.400, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 27.5

The structure of Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Bromine atom in the Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor (pdb code 6rnu). 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 Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor, PDB code: 6rnu:

Bromine binding site 1 out of 1 in the Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bcl-Xl in A Complex with A Covalent Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:54.8 occ:1.00 N B:ALA104 3.4 62.5 1.0 N A:ALA104 3.5 44.0 1.0 N B:ARG103 3.5 65.0 1.0 CB B:ARG103 3.5 69.1 1.0 CA A:TYR101 3.6 39.5 1.0 CA B:TYR101 3.7 56.4 1.0 CB A:ARG103 3.7 48.9 1.0 C B:TYR101 3.8 63.9 1.0 C A:TYR101 3.8 42.3 1.0 CA B:ARG103 3.9 65.7 1.0 N A:ARG103 3.9 43.1 1.0 CB B:ALA104 3.9 61.3 1.0 CB A:ALA104 4.0 43.5 1.0 N B:ARG102 4.0 63.4 1.0 O A:ARG100 4.0 51.0 1.0 O A:TYR101 4.1 41.6 1.0 CB B:TYR101 4.1 55.6 1.0 C B:ARG103 4.1 67.7 1.0 CA A:ARG103 4.1 44.3 1.0 CD2 B:TYR101 4.3 55.7 1.0 CA B:ALA104 4.3 61.1 1.0 O B:TYR101 4.3 64.7 1.0 CB A:TYR101 4.3 40.9 1.0 C A:ARG103 4.3 49.3 1.0 O B:ARG100 4.3 62.5 1.0 N A:ARG102 4.3 38.7 1.0 CA A:ALA104 4.4 42.4 1.0 CD1 A:TYR101 4.4 47.9 1.0 C B:ARG102 4.5 68.8 1.0 CG B:TYR101 4.6 54.4 1.0 N A:TYR101 4.7 42.2 1.0 C A:ARG100 4.8 48.4 1.0 CA B:ARG102 4.8 63.6 1.0 CG A:TYR101 4.8 45.1 1.0 N B:TYR101 4.9 57.4 1.0 C A:ARG102 4.9 43.2 1.0 CG B:ARG103 4.9 83.7 1.0

H.Mukherjee, N.Su, M.A.Belmonte, D.Hargreaves, J.Patel, S.Tentarelli, B.Aquila, N.P.Grimster. Discovery and Optimization of Covalent Bcl-Xl Antagonists. Bioorg.Med.Chem.Lett. V. 29 26682 2019.
ISSN: ESSN 1464-3405
PubMed: 31606346
DOI: 10.1016/J.BMCL.2019.126682