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

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

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 1, PDB code: 5otz 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)	54.22 / 1.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.721, 46.224, 63.327, 90.00, 112.58, 90.00
R / Rfree (%)	18.2 / 21.1

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

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 1 (pdb code 5otz). 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 Compound 1, PDB code: 5otz:
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 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 Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:32.4 occ:1.00 F1 A:TFA403 0.0 32.4 1.0 C2 A:TFA403 1.3 32.9 1.0 F2 A:TFA403 2.1 31.2 1.0 F3 A:TFA403 2.2 34.9 1.0 C1 A:TFA403 2.4 26.5 1.0 O A:TFA403 2.7 29.0 1.0 OXT A:TFA403 3.4 24.2 1.0 CD1 A:ILE174 3.5 17.1 1.0 CG2 A:VAL53 4.4 25.4 1.0 CG1 A:VAL53 4.5 25.0 1.0 CG1 A:ILE174 4.6 13.8 1.0 CB A:ILE174 4.6 13.4 1.0 CG1 A:VAL66 4.8 23.2 1.0 N A:ASP175 5.0 10.7 1.0 CD A:LYS68 5.0 21.9 1.0

Fluorine binding site 2 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with 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 Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:31.2 occ:1.00 F2 A:TFA403 0.0 31.2 1.0 C2 A:TFA403 1.3 32.9 1.0 F1 A:TFA403 2.1 32.4 1.0 F3 A:TFA403 2.1 34.9 1.0 C1 A:TFA403 2.4 26.5 1.0 O A:TFA403 2.9 29.0 1.0 OXT A:TFA403 3.2 24.2 1.0 CE2 A:PHE113 3.4 17.4 1.0 CD2 A:PHE113 3.5 14.0 1.0 CD A:LYS68 3.7 21.9 1.0 CB A:LYS68 3.8 18.1 1.0 CG1 A:VAL66 3.9 23.2 1.0 CG A:LYS68 4.1 21.1 1.0 CZ A:PHE113 4.3 15.9 1.0 CG2 A:VAL53 4.3 25.4 1.0 CG A:PHE113 4.4 14.2 1.0 CG1 A:VAL53 4.4 25.0 1.0 CA A:LYS68 4.8 15.8 1.0 CE A:LYS68 4.8 31.1 1.0 N A:LYS68 5.0 16.8 1.0 NZ A:LYS68 5.0 24.3 1.0

Fluorine binding site 3 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with 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 Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:34.9 occ:1.00 F3 A:TFA403 0.0 34.9 1.0 C2 A:TFA403 1.3 32.9 1.0 F2 A:TFA403 2.1 31.2 1.0 F1 A:TFA403 2.2 32.4 1.0 C1 A:TFA403 2.4 26.5 1.0 OXT A:TFA403 2.8 24.2 1.0 O A:TFA403 3.6 29.0 1.0 CD2 A:PHE113 3.9 14.0 1.0 CB A:ILE174 4.1 13.4 1.0 CG A:PHE113 4.1 14.2 1.0 CD1 A:ILE174 4.2 17.1 1.0 CE2 A:PHE113 4.2 17.4 1.0 CG2 A:ILE174 4.3 12.2 1.0 CG1 A:VAL66 4.3 23.2 1.0 CG1 A:ILE95 4.5 12.9 1.0 CB A:PHE113 4.5 14.6 1.0 CD1 A:PHE113 4.6 17.4 1.0 CZ A:PHE113 4.7 15.9 1.0 CG1 A:ILE174 4.8 13.8 1.0 CE1 A:PHE113 4.9 17.5 1.0 SD A:MET163 4.9 26.9 0.5 N A:ASP175 4.9 10.7 1.0 CD1 A:ILE95 5.0 16.9 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