Bromine in PDB 8ae7: The Strucuture of Compound 15 Bound to CK2ALPHA

All present enzymatic activity of The Strucuture of Compound 15 Bound to CK2ALPHA:
2.7.11.1;

The structure of The Strucuture of Compound 15 Bound to CK2ALPHA, PDB code: 8ae7 was solved by P.Brear, C.De Fusco, E.Atkinson, N.Frances, J.Iegre, A.Venkitaraman, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.47 / 1.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.553, 45.896, 63.471, 90, 111.52, 90
R / Rfree (%)	20.4 / 23.2

The structure of The Strucuture of Compound 15 Bound to CK2ALPHA also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Bromine atom in the The Strucuture of Compound 15 Bound to CK2ALPHA (pdb code 8ae7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the The Strucuture of Compound 15 Bound to CK2ALPHA, PDB code: 8ae7:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the The Strucuture of Compound 15 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 The Strucuture of Compound 15 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:22.1 occ:1.00 BR1 A:LVU403 0.0 22.1 1.0 C8 A:LVU403 1.9 18.5 1.0 C7 A:LVU403 2.8 18.9 1.0 C A:LVU403 2.9 17.7 1.0 BR A:LVU403 3.4 22.8 1.0 CG2 A:ILE133 4.0 10.7 1.0 CA A:ILE133 4.1 9.2 1.0 O A:ILE133 4.1 9.9 1.0 CE A:MET137 4.1 7.9 0.5 C6 A:LVU403 4.1 18.2 1.0 C1 A:LVU403 4.2 18.4 1.0 CG A:MET137 4.2 10.1 0.5 CG A:MET225 4.2 14.7 1.0 CD1 A:LEU128 4.3 21.1 1.0 CG A:MET137 4.4 7.9 0.5 CB A:ILE133 4.4 10.5 1.0 CB A:TYR136 4.4 11.5 1.0 CG1 A:ILE133 4.4 12.4 1.0 SD A:MET137 4.6 11.7 0.5 C A:ILE133 4.6 11.4 1.0 CE A:MET225 4.6 15.3 1.0 C2 A:LVU403 4.7 15.8 1.0 N A:MET137 4.7 9.3 0.5 N A:MET137 4.7 10.0 0.5 CB A:MET225 4.8 12.8 1.0 SD A:MET225 4.9 18.4 1.0

Bromine binding site 2 out of 2 in the The Strucuture of Compound 15 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 The Strucuture of Compound 15 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:22.8 occ:1.00 BR A:LVU403 0.0 22.8 1.0 C A:LVU403 1.9 17.7 1.0 C1 A:LVU403 2.8 18.4 1.0 C8 A:LVU403 2.9 18.5 1.0 BR1 A:LVU403 3.4 22.1 1.0 O A:TYR136 3.5 10.4 1.0 C A:TYR136 3.6 12.0 1.0 CG2 A:ILE140 3.7 16.7 1.0 CB A:TYR136 3.8 11.5 1.0 N A:MET137 3.9 9.3 0.5 N A:MET137 3.9 10.0 0.5 CD1 A:LEU171 4.0 12.7 1.0 CA A:MET137 4.1 7.0 0.5 CA A:MET137 4.1 8.2 0.5 C2 A:LVU403 4.1 15.8 1.0 C7 A:LVU403 4.2 18.9 1.0 CB A:ILE140 4.2 11.9 1.0 CG1 A:VAL162 4.3 19.0 1.0 CA A:TYR136 4.3 10.2 1.0 SD A:MET137 4.3 11.7 0.5 CE A:MET137 4.4 7.9 0.5 CG A:MET137 4.6 10.1 0.5 CD1 A:ILE164 4.6 19.3 1.0 CG A:MET137 4.7 7.9 0.5 C6 A:LVU403 4.7 18.2 1.0 CE A:MET221 4.7 12.7 1.0 SD A:MET137 4.8 8.2 0.5 CB A:MET137 5.0 9.0 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