Bromine in PDB 7zyr: Compound 20 Bound to CK2ALPHA

All present enzymatic activity of Compound 20 Bound to CK2ALPHA:
2.7.11.1;

The structure of Compound 20 Bound to CK2ALPHA, PDB code: 7zyr was solved by P.Brear, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.17 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.721, 45.756, 63.204, 90, 111.68, 90
R / Rfree (%)	16.7 / 20.9

The binding sites of Bromine atom in the Compound 20 Bound to CK2ALPHA (pdb code 7zyr). 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 Compound 20 Bound to CK2ALPHA, PDB code: 7zyr:

Bromine binding site 1 out of 1 in the Compound 20 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Compound 20 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Br406 b:15.0 occ:1.00 BR A:KF6406 0.0 15.0 1.0 C A:KF6406 1.9 11.8 1.0 C12 A:KF6406 2.9 10.6 1.0 C1 A:KF6406 2.9 8.4 1.0 CA A:ILE133 3.8 6.3 1.0 CG2 A:ILE133 4.0 6.6 1.0 CE A:MET137 4.0 3.0 0.5 O A:ILE133 4.0 7.9 1.0 CD1 A:LEU128 4.1 15.2 1.0 C11 A:KF6406 4.2 13.1 1.0 C2 A:KF6406 4.2 8.4 1.0 CB A:ILE133 4.2 8.3 1.0 CG A:MET225 4.3 11.1 1.0 CG1 A:ILE133 4.3 9.1 1.0 CB A:TYR136 4.3 8.4 1.0 CG A:MET137 4.4 5.0 0.5 CE A:MET225 4.4 9.4 1.0 CG A:MET137 4.4 8.5 0.5 C A:ILE133 4.4 10.5 1.0 C3 A:KF6406 4.7 11.5 1.0 N A:MET137 4.8 4.1 0.5 N A:MET137 4.8 4.0 0.5 N A:ILE133 4.9 7.2 1.0 O A:ASP132 4.9 10.4 1.0 SD A:MET225 4.9 13.6 1.0 SD A:MET137 5.0 13.1 0.5

P.Brear, C.De Fusco, E.L.Atkinson, J.Iegre, N.J.Francis-Newton, A.R.Venkitaraman, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of Inhibitors of CK2 Alpha with A Novel Mechanism of Action. Rsc Med Chem V. 13 1420 2022.
ISSN: ESSN 2632-8682
PubMed: 36426237
DOI: 10.1039/D2MD00161F