Fluorine in PDB 5cvf: Crystal Structure of CK2ALPHA with Compound 5 Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with Compound 5 Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with Compound 5 Bound, PDB code: 5cvf was solved by P.Brear, C.De Fusco, K.H.Georgiou, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.08 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.680, 45.900, 62.900, 90.00, 111.86, 90.00
R / Rfree (%)	20.1 / 20.9

The structure of Crystal Structure of CK2ALPHA with Compound 5 Bound also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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

Fluorine binding site 1 out of 3 in the Crystal Structure of CK2ALPHA with Compound 5 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of CK2ALPHA with Compound 5 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:35.9 occ:1.00 F2 A:54Z401 0.0 35.9 1.0 C5 A:54Z401 1.3 40.6 1.0 F1 A:54Z401 2.1 40.9 1.0 F A:54Z401 2.1 42.0 1.0 O A:54Z401 2.2 43.5 1.0 C4 A:54Z401 2.8 44.8 1.0 CL A:54Z401 3.0 51.5 1.0 C6 A:54Z401 3.1 44.8 1.0 CB A:TYR136 3.5 9.7 1.0 CD1 A:ILE140 3.6 7.2 1.0 CD1 A:ILE164 3.8 31.3 1.0 C3 A:54Z401 3.9 46.0 1.0 CE A:MET225 4.1 18.4 0.5 SD A:MET225 4.2 22.3 0.5 C7 A:54Z401 4.3 40.8 1.0 CG A:TYR136 4.5 12.7 1.0 C A:TYR136 4.5 9.6 1.0 CA A:TYR136 4.6 6.5 1.0 O A:TYR136 4.6 9.2 1.0 CD1 A:LEU171 4.7 18.7 1.0 CE A:MET221 4.7 19.2 1.0 CG1 A:VAL162 4.7 15.9 1.0 CG1 A:ILE140 4.8 5.2 1.0 N A:MET137 4.8 3.0 0.5 N A:MET137 4.8 3.0 0.5 CE A:MET137 4.8 3.6 0.5 CD2 A:TYR136 4.9 16.4 1.0 C2 A:54Z401 4.9 46.2 1.0 CD1 A:LEU128 5.0 29.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of CK2ALPHA with Compound 5 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of CK2ALPHA with Compound 5 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.9 occ:1.00 F1 A:54Z401 0.0 40.9 1.0 C5 A:54Z401 1.3 40.6 1.0 F A:54Z401 2.1 42.0 1.0 F2 A:54Z401 2.1 35.9 1.0 O A:54Z401 2.2 43.5 1.0 SD A:MET225 2.6 22.3 0.5 CE A:MET225 3.3 18.4 0.5 C4 A:54Z401 3.5 44.8 1.0 CD1 A:LEU128 3.6 29.5 1.0 CB A:TYR136 3.9 9.7 1.0 CE A:MET225 4.0 24.1 0.5 CG A:MET225 4.1 20.4 0.5 CA A:ILE133 4.3 3.0 1.0 C3 A:54Z401 4.3 46.0 1.0 CL A:54Z401 4.3 51.5 1.0 C6 A:54Z401 4.3 44.8 1.0 CG A:MET225 4.3 17.4 0.5 SD A:MET225 4.4 26.0 0.5 CE A:MET137 4.4 3.6 0.5 O A:ILE133 4.4 6.2 1.0 CG A:MET137 4.5 3.0 0.5 CG2 A:ILE133 4.7 7.8 1.0 CD2 A:TYR136 4.8 16.4 1.0 CG A:TYR136 4.8 12.7 1.0 N A:MET137 4.8 3.0 0.5 N A:MET137 4.8 3.0 0.5 CB A:ILE133 4.8 7.0 1.0 CG1 A:ILE133 4.8 9.6 1.0 C A:ILE133 4.9 9.1 1.0 O A:ASP132 4.9 10.6 1.0 C A:TYR136 4.9 9.6 1.0 CA A:TYR136 4.9 6.5 1.0 CB A:MET225 5.0 15.3 0.5 SD A:MET137 5.0 10.8 0.5

Fluorine binding site 3 out of 3 in the Crystal Structure of CK2ALPHA with Compound 5 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of CK2ALPHA with Compound 5 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:42.0 occ:1.00 F A:54Z401 0.0 42.0 1.0 C5 A:54Z401 1.3 40.6 1.0 F1 A:54Z401 2.1 40.9 1.0 F2 A:54Z401 2.1 35.9 1.0 O A:54Z401 2.2 43.5 1.0 C4 A:54Z401 2.7 44.8 1.0 C3 A:54Z401 3.0 46.0 1.0 CD1 A:LEU128 3.1 29.5 1.0 CB A:TYR136 3.4 9.7 1.0 CD2 A:TYR136 3.5 16.4 1.0 CD1 A:ILE164 3.5 31.3 1.0 CG A:TYR136 3.7 12.7 1.0 C6 A:54Z401 3.7 44.8 1.0 C2 A:54Z401 4.1 46.2 1.0 SD A:MET225 4.3 22.3 0.5 CL A:54Z401 4.4 51.5 1.0 CG A:LEU128 4.4 29.7 1.0 CE2 A:TYR136 4.4 18.4 1.0 C7 A:54Z401 4.7 40.8 1.0 CD1 A:TYR136 4.7 15.4 1.0 CE A:MET225 4.8 24.1 0.5 CA A:TYR136 4.8 6.5 1.0 CD2 A:LEU128 4.9 33.5 1.0 C1 A:54Z401 4.9 42.2 1.0 CG1 A:ILE164 4.9 22.5 1.0 O A:ASP132 4.9 10.6 1.0 CE A:MET225 5.0 18.4 0.5

P.Brear, C.De Fusco, K.Hadje Georgiou, N.J.Francis-Newton, C.J.Stubbs, H.F.Sore, A.R.Venkitaraman, C.Abell, D.R.Spring, M.Hyvonen. Specific Inhibition of CK2 Alpha From An Anchor Outside the Active Site. Chem Sci V. 7 6839 2016.
ISSN: ISSN 2041-6520
PubMed: 28451126
DOI: 10.1039/C6SC02335E