Fluorine in PDB 5ork: The Crystal Structure of CK2ALPHA in Complex with Compound 6

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 6:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 6, PDB code: 5ork was solved by P.Brear, C.De Fusco, J.Iegre, M.Yoshida, S.Mitchell, M.Rossmann, L.Carro, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	166.04 / 2.14
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.980, 68.738, 332.075, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.3

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 6 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 6 (pdb code 5ork). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 6, PDB code: 5ork:

Fluorine binding site 1 out of 1 in the The Crystal Structure of CK2ALPHA in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:68.2 occ:1.00 F A:A4T404 0.0 68.2 1.0 C10 A:A4T404 1.4 68.3 1.0 C9 A:A4T404 2.3 70.3 1.0 C5 A:A4T404 2.4 66.3 1.0 C4 A:A4T404 2.9 63.3 1.0 CE A:MET221 3.0 45.3 1.0 C11 A:A4T404 3.3 61.8 1.0 CG A:MET225 3.4 49.5 1.0 CL A:A4T404 3.5 72.9 1.0 C8 A:A4T404 3.6 71.4 1.0 C6 A:A4T404 3.6 67.4 1.0 C3 A:A4T404 3.7 62.8 1.0 CB A:MET221 3.9 37.5 1.0 O A:MET221 4.1 34.2 1.0 C7 A:A4T404 4.1 71.5 1.0 SD A:MET225 4.2 58.2 1.0 CG A:PRO159 4.3 41.8 1.0 C12 A:A4T404 4.4 56.4 1.0 C A:MET221 4.4 36.7 1.0 CG A:MET221 4.4 42.6 1.0 SD A:MET221 4.5 48.5 1.0 CA A:MET221 4.6 35.2 1.0 CB A:PRO159 4.6 38.9 1.0 C2 A:A4T404 4.7 59.2 1.0 CB A:MET225 4.8 41.2 1.0

J.Iegre, P.Brear, C.De Fusco, M.Yoshida, S.L.Mitchell, M.Rossmann, L.Carro, H.F.Sore, M.Hyvonen, D.R.Spring. Second-Generation CK2 Alpha Inhibitors Targeting the Alpha D Pocket. Chem Sci V. 9 3041 2018.
ISSN: ISSN 2041-6520
PubMed: 29732088
DOI: 10.1039/C7SC05122K