Bromine in PDB 7zyo: Compound 9 Bound to CK2ALPHA

All present enzymatic activity of Compound 9 Bound to CK2ALPHA:
2.7.11.1;

The structure of Compound 9 Bound to CK2ALPHA, PDB code: 7zyo 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)	22.43 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.576, 45.502, 63.283, 90, 111.51, 90
R / Rfree (%)	17.5 / 20.4

The binding sites of Bromine atom in the Compound 9 Bound to CK2ALPHA (pdb code 7zyo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Compound 9 Bound to CK2ALPHA, PDB code: 7zyo:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Compound 9 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 9 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:27.6 occ:1.00 BR A:KEX404 0.0 27.6 1.0 C A:KEX404 1.9 27.3 1.0 SD A:MET225 2.7 20.1 0.5 C9 A:KEX404 2.8 27.5 1.0 C1 A:KEX404 2.8 26.9 1.0 CE A:MET225 3.2 16.3 0.5 CD1 A:LEU128 3.9 26.1 1.0 O A:ILE133 4.0 9.4 1.0 CA A:ILE133 4.0 6.0 1.0 CB A:TYR136 4.0 8.5 1.0 CE A:MET137 4.1 9.5 0.5 CG2 A:ILE133 4.1 8.2 1.0 C8 A:KEX404 4.1 29.8 1.0 C2 A:KEX404 4.1 27.3 1.0 CG A:MET225 4.2 10.3 0.5 CG A:MET137 4.2 8.1 0.5 CG A:MET137 4.4 9.6 0.5 CG A:MET225 4.4 15.8 0.5 CB A:ILE133 4.4 8.6 1.0 C A:ILE133 4.5 10.8 1.0 N A:MET137 4.5 6.6 0.5 N A:MET137 4.5 7.1 0.5 CG1 A:ILE133 4.6 9.9 1.0 CE A:MET225 4.6 10.1 0.5 C3 A:KEX404 4.6 28.5 1.0 SD A:MET137 4.8 10.8 0.5 C A:TYR136 4.8 8.7 1.0 O A:ASP132 4.8 9.2 1.0 CA A:TYR136 4.9 7.5 1.0 CB A:MET225 4.9 8.2 0.5

Bromine binding site 2 out of 2 in the Compound 9 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Compound 9 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:32.0 occ:1.00 BR A:KEX405 0.0 32.0 1.0 C A:KEX405 1.9 37.8 1.0 C1 A:KEX405 2.8 39.3 1.0 C9 A:KEX405 2.8 43.2 1.0 OH A:TYR26 3.3 27.9 1.0 N A:LYS77 3.7 23.0 1.0 CB A:ALA76 3.9 28.2 1.0 NH1 A:ARG80 3.9 12.2 1.0 C A:ALA76 3.9 27.4 1.0 CA A:LYS77 3.9 20.3 1.0 CZ A:TYR26 4.1 23.5 1.0 O A:ALA76 4.1 26.5 1.0 C2 A:KEX405 4.1 42.3 1.0 C8 A:KEX405 4.2 48.1 1.0 CZ A:ARG80 4.2 12.3 1.0 O A:HOH504 4.3 26.7 1.0 CE1 A:TYR26 4.3 18.1 1.0 CD A:ARG80 4.3 11.6 1.0 NE A:ARG80 4.4 12.3 1.0 CA A:ALA76 4.5 27.4 1.0 CB A:LYS77 4.6 22.9 1.0 C3 A:KEX405 4.6 46.3 1.0 CB A:ARG80 4.7 12.9 1.0 NH2 A:ARG80 4.8 12.6 1.0 OE2 A:GLU180 5.0 17.2 1.0

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