Fluorine in PDB 8aek: Structure of Compound 14 Bound to CK2ALPHA

All present enzymatic activity of Structure of Compound 14 Bound to CK2ALPHA:
2.7.11.1;

The structure of Structure of Compound 14 Bound to CK2ALPHA, PDB code: 8aek was solved by P.Brear, C.Fusco, E.Atkinson, J.Iegre, N.Francis-Newton, A.Venkotaraman, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.13 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.46, 45.858, 63.117, 90, 111.65, 90
R / Rfree (%)	17.2 / 19.8

The binding sites of Fluorine atom in the Structure of Compound 14 Bound to CK2ALPHA (pdb code 8aek). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Compound 14 Bound to CK2ALPHA, PDB code: 8aek:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Compound 14 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Compound 14 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:29.3 occ:1.00 F A:LVL401 0.0 29.3 1.0 C A:LVL401 1.3 27.7 1.0 F1 A:LVL401 2.1 32.5 1.0 F2 A:LVL401 2.1 31.7 1.0 C1 A:LVL401 2.4 20.6 1.0 C2 A:LVL401 2.7 19.1 1.0 CB A:TYR136 3.5 9.5 1.0 O A:ILE133 3.5 8.8 1.0 N A:MET137 3.6 5.9 0.5 N A:MET137 3.6 7.3 0.5 C10 A:LVL401 3.6 16.5 1.0 CG A:MET137 3.7 10.1 0.5 CG A:MET137 3.8 6.1 0.5 C A:TYR136 3.9 10.1 1.0 CE A:MET137 4.0 4.8 0.5 CA A:ILE133 4.0 5.9 1.0 C3 A:LVL401 4.1 15.7 1.0 CA A:TYR136 4.2 8.8 1.0 CA A:MET137 4.2 4.4 0.5 CA A:MET137 4.2 6.5 0.5 SD A:MET137 4.2 13.4 0.5 C A:ILE133 4.2 8.8 1.0 CG2 A:ILE133 4.3 9.4 1.0 CD1 A:ILE140 4.4 10.9 1.0 CB A:MET137 4.5 7.8 0.5 CB A:MET137 4.5 4.9 0.5 O A:TYR136 4.6 7.6 1.0 CB A:ILE133 4.7 8.4 1.0 SD A:MET137 4.7 7.8 0.5 O A:ASP132 4.7 10.3 1.0 CG A:TYR136 4.7 9.9 1.0 N A:TYR136 4.8 8.1 1.0 C9 A:LVL401 4.8 19.4 1.0 CE A:MET221 4.8 9.2 0.5 C4 A:LVL401 5.0 16.8 1.0 CD1 A:LEU128 5.0 18.2 1.0

Fluorine binding site 2 out of 3 in the Structure of Compound 14 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Compound 14 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:32.5 occ:1.00 F1 A:LVL401 0.0 32.5 1.0 C A:LVL401 1.3 27.7 1.0 F A:LVL401 2.1 29.3 1.0 F2 A:LVL401 2.1 31.7 1.0 C1 A:LVL401 2.3 20.6 1.0 C10 A:LVL401 2.9 16.5 1.0 CD1 A:LEU128 3.3 18.2 1.0 C2 A:LVL401 3.4 19.1 1.0 CA A:ILE133 3.6 5.9 1.0 CG1 A:ILE133 3.7 8.9 1.0 CE A:MET225 3.8 12.7 1.0 CB A:ILE133 3.9 8.4 1.0 CG2 A:ILE133 4.0 9.4 1.0 C9 A:LVL401 4.2 19.4 1.0 CG A:MET225 4.3 14.2 1.0 O A:ILE133 4.4 8.8 1.0 CB A:TYR136 4.4 9.5 1.0 N A:ILE133 4.4 7.9 1.0 C A:ILE133 4.5 8.8 1.0 SD A:MET225 4.5 14.9 1.0 CG A:LEU128 4.6 16.8 1.0 C3 A:LVL401 4.6 15.7 1.0 O A:ASP132 4.6 10.3 1.0 CB A:LEU128 4.6 12.6 1.0 C A:ASP132 4.8 10.0 1.0 C4 A:LVL401 4.9 16.8 1.0 CD1 A:ILE133 4.9 9.8 1.0 CD2 A:TYR136 4.9 11.1 1.0

Fluorine binding site 3 out of 3 in the Structure of Compound 14 Bound to CK2ALPHA


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Compound 14 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.7 occ:1.00 F2 A:LVL401 0.0 31.7 1.0 C A:LVL401 1.3 27.7 1.0 F1 A:LVL401 2.1 32.5 1.0 F A:LVL401 2.1 29.3 1.0 C1 A:LVL401 2.4 20.6 1.0 C10 A:LVL401 3.0 16.5 1.0 CG A:MET225 3.4 14.2 1.0 C2 A:LVL401 3.4 19.1 1.0 CE A:MET137 3.5 4.8 0.5 CG2 A:ILE133 3.9 9.4 1.0 CB A:MET225 4.1 11.0 1.0 CG A:MET137 4.3 10.1 0.5 C9 A:LVL401 4.3 19.4 1.0 CE A:MET225 4.3 12.7 1.0 CE A:MET221 4.3 9.2 0.5 CG A:MET137 4.4 6.1 0.5 SD A:MET137 4.4 13.4 0.5 SD A:MET225 4.4 14.9 1.0 CB A:ILE133 4.6 8.4 1.0 C3 A:LVL401 4.6 15.7 1.0 CG1 A:ILE133 4.6 8.9 1.0 CA A:ILE133 4.7 5.9 1.0 CG A:MET221 4.7 8.1 0.5 O A:ILE133 4.8 8.8 1.0 SD A:MET137 4.8 7.8 0.5 CE A:MET221 4.9 11.5 0.5 C4 A:LVL401 4.9 16.8 1.0 O A:MET221 5.0 11.0 0.5

P.Brear, C.Fusco, E.Atkinson, J.Iegre, N.Francis-Newton, A.Venkotaraman, D.Spring, M.Hyvonen. Structure of Compound 14 Bound to CK2ALPHA To Be Published.