Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of CK2ALPHA with Compound 5 Bound, PDB code: 5cvf:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401 b:51.5 occ:1.00 CL A:54Z401 0.0 51.5 1.0 C6 A:54Z401 1.7 44.8 1.0 CE A:MET221 2.6 19.2 1.0 C7 A:54Z401 2.7 40.8 1.0 C4 A:54Z401 2.7 44.8 1.0 O A:54Z401 2.9 43.5 1.0 F2 A:54Z401 3.0 35.9 1.0 C5 A:54Z401 3.4 40.6 1.0 CB A:VAL162 3.9 17.6 1.0 CA A:PRO159 4.0 15.0 1.0 C3 A:54Z401 4.0 46.0 1.0 C1 A:54Z401 4.0 42.2 1.0 CD1 A:ILE140 4.1 7.2 1.0 CG1 A:VAL162 4.1 15.9 1.0 CG2 A:VAL162 4.1 17.1 1.0 SD A:MET221 4.1 22.4 1.0 CE A:MET225 4.1 18.4 0.5 CB A:PRO159 4.3 17.3 1.0 F1 A:54Z401 4.3 40.9 1.0 F A:54Z401 4.4 42.0 1.0 C2 A:54Z401 4.5 46.2 1.0 O A:PRO159 4.6 15.9 1.0 CD1 A:ILE164 4.7 31.3 1.0 CG A:PRO159 4.7 20.2 1.0 N A:PRO159 4.8 12.3 1.0 C A:PRO159 4.9 17.7 1.0 SD A:MET225 5.0 22.3 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