Chlorine in PDB 7zyk: 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: 7zyk 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)	54.33 / 1.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.343, 45.842, 63.266, 90, 111.38, 90
R / Rfree (%)	19 / 20.6

The structure of Compound 9 Bound to CK2ALPHA also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Compound 9 Bound to CK2ALPHA (pdb code 7zyk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Compound 9 Bound to CK2ALPHA, PDB code: 7zyk:

Chlorine binding site 1 out of 1 in the Compound 9 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Compound 9 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:31.1 occ:1.00 CL A:KEC402 0.0 31.1 1.0 C A:KEC402 1.7 31.1 1.0 CD1 A:ILE140 2.4 12.3 0.5 C1 A:KEC402 2.7 28.8 1.0 C9 A:KEC402 2.7 34.7 1.0 BR A:KEC402 3.2 42.3 1.0 CG1 A:ILE140 3.4 11.5 0.5 O A:TYR136 3.5 11.3 1.0 C A:TYR136 3.6 11.9 1.0 CB A:TYR136 3.7 13.1 1.0 N A:MET137 3.9 9.8 1.0 C2 A:KEC402 4.0 26.6 1.0 CG2 A:ILE140 4.0 12.9 0.5 C8 A:KEC402 4.0 30.1 1.0 CD1 A:LEU171 4.1 15.7 1.0 CA A:MET137 4.1 9.2 1.0 O A:HOH691 4.2 28.5 1.0 CA A:TYR136 4.3 11.7 1.0 CE A:MET221 4.4 14.7 1.0 SD A:MET137 4.5 16.6 1.0 CB A:ILE140 4.5 13.4 0.5 CB A:ILE140 4.5 12.1 0.5 C7 A:KEC402 4.5 28.1 1.0 CG1 A:VAL162 4.6 21.5 1.0 CG A:MET137 4.6 11.9 1.0 CD1 A:ILE164 4.6 26.2 1.0 CG A:TYR136 5.0 14.5 1.0 CB A:MET137 5.0 11.4 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