Fluorine in PDB 5oty: The Crystal Structure of CK2ALPHA in Complex with CAM4712

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with CAM4712:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with CAM4712, PDB code: 5oty 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)	53.80 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.110, 46.220, 63.600, 90.00, 112.21, 90.00
R / Rfree (%)	16.9 / 19.2

The structure of The Crystal Structure of CK2ALPHA in Complex with CAM4712 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the The Crystal Structure of CK2ALPHA in Complex with CAM4712 (pdb code 5oty). 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 CAM4712, PDB code: 5oty:
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 CAM4712


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 CAM4712 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:31.8 occ:1.00 F1 A:TFA404 0.0 31.8 1.0 C2 A:TFA404 1.3 30.9 1.0 F2 A:TFA404 2.1 27.6 1.0 F3 A:TFA404 2.1 31.7 1.0 C1 A:TFA404 2.4 26.8 1.0 O A:TFA404 2.7 28.9 1.0 OXT A:TFA404 3.3 26.9 1.0 CD1 A:ILE174 3.5 21.9 1.0 CG2 A:VAL53 4.2 27.8 1.0 CE A:MET163 4.2 26.2 1.0 CG1 A:VAL53 4.2 28.1 1.0 CB A:ILE174 4.3 17.9 1.0 CG1 A:ILE174 4.4 18.3 1.0 CG1 A:VAL66 4.5 26.0 1.0 C17 A:AUW405 4.6 36.2 1.0 CB A:VAL53 4.8 27.9 1.0 CG2 A:ILE174 4.9 17.7 1.0 N A:ASP175 4.9 17.1 1.0 C18 A:AUW405 4.9 37.9 1.0

Fluorine binding site 2 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with CAM4712


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 CAM4712 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:27.6 occ:1.00 F2 A:TFA404 0.0 27.6 1.0 C2 A:TFA404 1.3 30.9 1.0 F1 A:TFA404 2.1 31.8 1.0 F3 A:TFA404 2.1 31.7 1.0 C1 A:TFA404 2.4 26.8 1.0 O A:TFA404 2.9 28.9 1.0 OXT A:TFA404 3.3 26.9 1.0 CD2 A:PHE113 3.3 20.1 1.0 CE2 A:PHE113 3.4 22.4 1.0 CG1 A:VAL66 3.7 26.0 1.0 CB A:LYS68 3.8 20.1 1.0 CD A:LYS68 3.9 25.9 1.0 CG1 A:VAL53 4.1 28.1 1.0 CG2 A:VAL53 4.1 27.8 1.0 CG A:LYS68 4.2 21.4 1.0 CZ A:PHE113 4.3 20.8 1.0 CG A:PHE113 4.3 17.8 1.0 CA A:LYS68 4.7 18.6 1.0 CB A:VAL53 4.8 27.9 1.0 N A:LYS68 4.8 18.9 1.0 CB A:VAL66 4.9 26.6 1.0 CE A:LYS68 4.9 35.1 1.0 CB A:PHE113 5.0 19.3 1.0 CE1 A:PHE113 5.0 19.6 1.0

Fluorine binding site 3 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with CAM4712


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 CAM4712 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:31.7 occ:1.00 F3 A:TFA404 0.0 31.7 1.0 C2 A:TFA404 1.3 30.9 1.0 F1 A:TFA404 2.1 31.8 1.0 F2 A:TFA404 2.1 27.6 1.0 C1 A:TFA404 2.4 26.8 1.0 OXT A:TFA404 2.7 26.9 1.0 O A:TFA404 3.5 28.9 1.0 CD2 A:PHE113 3.7 20.1 1.0 CG A:PHE113 4.0 17.8 1.0 CB A:ILE174 4.0 17.9 1.0 CG2 A:ILE174 4.1 17.7 1.0 CE2 A:PHE113 4.1 22.4 1.0 CG1 A:VAL66 4.2 26.0 1.0 CD1 A:ILE174 4.2 21.9 1.0 CE A:MET163 4.3 26.2 1.0 CG1 A:ILE95 4.4 18.5 1.0 CB A:PHE113 4.4 19.3 1.0 CD1 A:PHE113 4.5 19.7 1.0 CZ A:PHE113 4.6 20.8 1.0 CG1 A:ILE174 4.7 18.3 1.0 CE1 A:PHE113 4.7 19.6 1.0 CD1 A:ILE95 4.9 22.8 1.0 SD A:MET163 4.9 26.8 1.0 CB A:VAL66 4.9 26.6 1.0 N A:ASP175 5.0 17.1 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