Fluorine in PDB 5osu: The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1, PDB code: 5osu 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)	23.56 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.555, 46.066, 62.803, 90.00, 112.22, 90.00
R / Rfree (%)	17.3 / 21

The structure of The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1 (pdb code 5osu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1, PDB code: 5osu:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1


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 Analogues of Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:20.3 occ:1.00 F2 A:AFW402 0.0 20.3 1.0 C14 A:AFW402 1.3 19.0 1.0 F1 A:AFW402 2.1 23.9 1.0 F A:AFW402 2.1 17.5 1.0 C4 A:AFW402 2.3 14.5 1.0 C5 A:AFW402 2.9 15.7 1.0 CB A:TYR136 3.4 8.9 1.0 C3 A:AFW402 3.5 13.7 1.0 CA A:ILE133 3.7 8.1 1.0 CD1 A:LEU128 3.7 20.0 1.0 O A:ILE133 3.8 8.4 1.0 C6 A:AFW402 4.2 13.1 1.0 C A:ILE133 4.3 9.1 1.0 O A:ASP132 4.3 9.4 1.0 CB A:ILE133 4.3 10.6 1.0 CG A:TYR136 4.3 10.1 1.0 CG2 A:ILE133 4.3 10.1 1.0 CD2 A:TYR136 4.3 10.4 1.0 CG1 A:ILE133 4.4 11.3 1.0 N A:MET137 4.5 6.2 0.5 N A:MET137 4.5 7.2 0.5 CA A:TYR136 4.5 8.4 1.0 C A:TYR136 4.6 11.2 1.0 C2 A:AFW402 4.6 11.4 1.0 N A:ILE133 4.7 8.8 1.0 CG A:MET137 4.7 8.0 0.5 C A:ASP132 4.9 11.5 1.0 C1 A:AFW402 4.9 11.4 1.0 N A:TYR136 5.0 8.5 1.0 CD1 A:ILE164 5.0 15.9 1.0 CG A:MET137 5.0 10.8 0.5

Fluorine binding site 2 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:17.5 occ:1.00 F A:AFW402 0.0 17.5 1.0 C14 A:AFW402 1.3 19.0 1.0 F2 A:AFW402 2.1 20.3 1.0 F1 A:AFW402 2.2 23.9 1.0 C4 A:AFW402 2.4 14.5 1.0 C5 A:AFW402 3.0 15.7 1.0 C3 A:AFW402 3.4 13.7 1.0 CD1 A:ILE140 3.4 9.7 1.0 CB A:TYR136 3.5 8.9 1.0 N A:MET137 3.6 6.2 0.5 N A:MET137 3.6 7.2 0.5 C A:TYR136 3.6 11.2 1.0 CE A:MET137 3.8 11.6 0.5 CG A:MET137 3.9 8.0 0.5 SD A:MET137 3.9 11.9 0.5 O A:TYR136 4.0 10.6 1.0 CA A:MET137 4.0 5.1 0.5 CA A:MET137 4.0 6.6 0.5 CG A:MET137 4.1 10.8 0.5 CA A:TYR136 4.2 8.4 1.0 O A:ILE133 4.3 8.4 1.0 C6 A:AFW402 4.3 13.1 1.0 CG1 A:ILE140 4.5 8.0 1.0 SD A:MET137 4.6 14.0 0.5 CB A:MET137 4.6 6.3 0.5 C2 A:AFW402 4.6 11.4 1.0 CB A:MET137 4.6 8.3 0.5 CG A:TYR136 4.8 10.1 1.0 C1 A:AFW402 5.0 11.4 1.0

Fluorine binding site 3 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of CK2ALPHA in Complex with Analogues of Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:23.9 occ:1.00 F1 A:AFW402 0.0 23.9 1.0 C14 A:AFW402 1.3 19.0 1.0 F2 A:AFW402 2.1 20.3 1.0 F A:AFW402 2.2 17.5 1.0 C4 A:AFW402 2.4 14.5 1.0 C3 A:AFW402 2.7 13.7 1.0 CG A:MET137 3.0 8.0 0.5 CG A:MET137 3.3 10.8 0.5 CE A:MET137 3.3 11.6 0.5 CG2 A:ILE133 3.4 10.1 1.0 SD A:MET137 3.4 11.9 0.5 O A:ILE133 3.4 8.4 1.0 C5 A:AFW402 3.6 15.7 1.0 CA A:ILE133 3.9 8.1 1.0 C A:ILE133 4.0 9.1 1.0 CB A:ILE133 4.1 10.6 1.0 C2 A:AFW402 4.1 11.4 1.0 SD A:MET137 4.1 14.0 0.5 N A:MET137 4.1 6.2 0.5 N A:MET137 4.1 7.2 0.5 CB A:MET137 4.2 6.3 0.5 CB A:MET137 4.3 8.3 0.5 CA A:MET137 4.4 5.1 0.5 CA A:MET137 4.4 6.6 0.5 CG1 A:ILE133 4.5 11.3 1.0 CG A:MET225 4.6 16.1 1.0 CB A:TYR136 4.7 8.9 1.0 CD1 A:LEU222 4.8 13.9 1.0 C6 A:AFW402 4.8 13.1 1.0 C A:TYR136 4.8 11.2 1.0 C1 A:AFW402 5.0 11.4 1.0 CE A:MET137 5.0 9.7 0.5

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