Fluorine in PDB 8c5q: CK2 Kinase Bound to Inhibitor AB668

All present enzymatic activity of CK2 Kinase Bound to Inhibitor AB668:
2.7.11.1;

The structure of CK2 Kinase Bound to Inhibitor AB668, PDB code: 8c5q was solved by I.Krimm, J.F.Guichou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.09 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	127.521, 127.521, 125.065, 90, 90, 90
R / Rfree (%)	21.5 / 25.5

The structure of CK2 Kinase Bound to Inhibitor AB668 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the CK2 Kinase Bound to Inhibitor AB668 (pdb code 8c5q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the CK2 Kinase Bound to Inhibitor AB668, PDB code: 8c5q:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the CK2 Kinase Bound to Inhibitor AB668


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CK2 Kinase Bound to Inhibitor AB668 within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:59.8 occ:1.00 F A:TL0407 0.0 59.8 1.0 C20 A:TL0407 1.4 56.5 1.0 C21 A:TL0407 2.3 55.9 1.0 C19 A:TL0407 2.3 54.3 1.0 N A:VAL116 3.2 71.9 1.0 CG2 A:VAL66 3.4 57.6 1.0 C22 A:TL0407 3.6 52.1 1.0 C18 A:TL0407 3.6 53.3 1.0 O A:GLU114 3.6 64.8 1.0 O A:VAL116 3.8 80.8 1.0 CB A:VAL116 3.9 72.4 1.0 CA A:VAL116 3.9 76.7 1.0 CB A:VAL66 4.0 58.8 1.0 C A:HIS115 4.1 73.2 1.0 C17 A:TL0407 4.1 51.7 1.0 CA A:HIS115 4.1 69.4 1.0 CG1 A:VAL66 4.3 53.8 1.0 C A:VAL116 4.3 80.0 1.0 CG2 A:VAL116 4.4 67.5 1.0 CD1 A:ILE95 4.4 54.7 1.0 SD A:MET163 4.6 71.6 1.0 C A:GLU114 4.6 63.7 1.0 N A:HIS115 4.9 67.5 1.0 N4 A:TL0407 4.9 53.6 1.0 C10 A:TL0407 5.0 55.6 1.0 CG A:MET163 5.0 57.5 1.0

Fluorine binding site 2 out of 2 in the CK2 Kinase Bound to Inhibitor AB668


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CK2 Kinase Bound to Inhibitor AB668 within 5.0Å range: probe atom residue distance (Å) B Occ B:F407 b:55.4 occ:1.00 F B:TL0407 0.0 55.4 1.0 C20 B:TL0407 1.4 56.3 1.0 C21 B:TL0407 2.3 49.9 1.0 C19 B:TL0407 2.4 53.1 1.0 CG2 B:VAL66 3.5 59.1 1.0 N B:VAL116 3.6 68.7 1.0 C22 B:TL0407 3.6 50.7 1.0 C18 B:TL0407 3.6 46.5 1.0 CG2 B:VAL116 3.7 63.3 1.0 CB B:VAL116 3.8 68.7 1.0 O B:GLU114 3.8 60.2 1.0 O B:VAL116 4.0 70.9 1.0 C17 B:TL0407 4.1 49.1 1.0 CA B:VAL116 4.1 70.5 1.0 CB B:VAL66 4.2 56.6 1.0 CG B:MET163 4.3 59.6 1.0 C B:HIS115 4.3 65.8 1.0 CG1 B:VAL66 4.3 51.3 1.0 SD B:MET163 4.4 64.3 1.0 CA B:HIS115 4.4 62.8 1.0 CD1 B:ILE95 4.5 54.8 1.0 C B:VAL116 4.6 71.2 1.0 C B:GLU114 4.9 60.4 1.0 N4 B:TL0407 5.0 55.3 1.0 C10 B:TL0407 5.0 54.7 1.0

I.Krimm, J.F.Guichou. CK2 Kinase Bound to Inhibitor AB668 To Be Published.