Chlorine in PDB 5osl: The Crystal Structure of CK2ALPHA in Complex with Compound 7

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 7:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 7, PDB code: 5osl 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)	36.27 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.609, 46.395, 62.761, 90.00, 112.11, 90.00
R / Rfree (%)	16.3 / 21.1

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 7 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 7 (pdb code 5osl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 7, PDB code: 5osl:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:23.9 occ:0.50 CL A:A9K406 0.0 23.9 0.5 C3 A:A9K406 1.6 17.5 0.5 C5 A:A9K406 1.7 17.8 0.5 C2 A:A9K406 2.5 17.3 0.5 C4 A:A9K406 2.7 18.2 0.5 C6 A:A9K406 2.7 15.8 0.5 C4 A:A9K406 2.7 14.8 0.5 CE A:MET225 3.0 17.5 1.0 C7 A:A9K406 3.0 18.7 0.5 C7 A:A9K406 3.1 15.3 0.5 CD1 A:LEU128 3.5 25.3 1.0 C12 A:A9K406 3.5 18.4 0.5 C12 A:A9K406 3.6 14.8 0.5 O A:A9K406 3.6 19.3 0.5 O A:A9K406 3.6 15.6 0.5 C8 A:A9K406 3.8 18.4 0.5 N A:TYR125 3.8 20.2 1.0 C1 A:A9K406 3.8 18.4 0.5 C8 A:A9K406 3.8 14.9 0.5 CB A:LEU124 3.8 24.9 1.0 C5 A:A9K406 3.9 18.6 0.5 CD1 A:PHE121 3.9 34.2 1.0 C1 A:A9K406 4.0 14.9 0.5 C3 A:A9K406 4.0 12.2 0.5 C A:LEU124 4.0 23.7 1.0 CA A:TYR125 4.0 19.4 1.0 CE1 A:PHE121 4.1 34.6 1.0 SD A:MET225 4.2 20.7 1.0 O A:LEU124 4.3 22.6 1.0 C6 A:A9K406 4.4 17.7 0.5 C2 A:A9K406 4.5 11.7 0.5 CG A:LEU128 4.5 24.4 1.0 CB A:TYR125 4.5 20.0 1.0 C11 A:A9K406 4.6 12.7 0.5 C11 A:A9K406 4.6 16.2 0.5 CA A:LEU124 4.6 24.5 1.0 O A:PHE121 4.6 34.3 1.0 C9 A:A9K406 4.8 17.8 0.5 C9 A:A9K406 4.8 15.4 0.5 CD1 A:LEU124 4.9 28.1 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:21.6 occ:0.50 CL A:A9K406 0.0 21.6 0.5 C3 A:A9K406 1.6 12.2 0.5 C5 A:A9K406 1.7 18.6 0.5 C2 A:A9K406 2.6 11.7 0.5 C4 A:A9K406 2.6 14.8 0.5 C6 A:A9K406 2.7 17.7 0.5 C4 A:A9K406 2.7 18.2 0.5 C7 A:A9K406 3.0 15.3 0.5 C7 A:A9K406 3.1 18.7 0.5 CE A:MET221 3.2 17.6 1.0 CB A:VAL162 3.3 13.8 1.0 CG1 A:VAL162 3.4 12.8 1.0 C8 A:A9K406 3.5 14.9 0.5 CD1 A:ILE140 3.6 12.6 1.0 C8 A:A9K406 3.6 18.4 0.5 C12 A:A9K406 3.7 14.8 0.5 C12 A:A9K406 3.7 18.4 0.5 CG2 A:VAL162 3.7 13.5 1.0 C1 A:A9K406 3.9 14.9 0.5 C5 A:A9K406 3.9 17.8 0.5 C3 A:A9K406 4.0 17.5 0.5 C1 A:A9K406 4.0 18.4 0.5 O A:A9K406 4.0 15.6 0.5 O A:A9K406 4.0 19.3 0.5 CA A:PRO159 4.2 13.3 1.0 CD1 A:ILE164 4.3 12.8 1.0 C6 A:A9K406 4.4 15.8 0.5 C2 A:A9K406 4.5 17.3 0.5 C9 A:A9K406 4.5 15.4 0.5 C9 A:A9K406 4.5 17.8 0.5 C11 A:A9K406 4.6 12.7 0.5 O A:PRO159 4.6 15.6 1.0 C11 A:A9K406 4.6 16.2 0.5 O A:VAL162 4.6 15.2 1.0 SD A:MET221 4.7 22.8 1.0 CA A:VAL162 4.7 10.3 1.0 CB A:PRO159 4.7 14.6 1.0 CG1 A:ILE140 4.8 12.3 1.0 N A:PRO159 4.9 13.8 1.0 CG A:PRO159 4.9 18.7 1.0 C10 A:A9K406 5.0 15.5 0.5 C A:PRO159 5.0 15.8 1.0 C10 A:A9K406 5.0 18.2 0.5 CG1 A:ILE164 5.0 15.3 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure of CK2ALPHA in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:24.9 occ:1.00 CL A:A9K407 0.0 24.9 1.0 C5 A:A9K407 1.7 26.2 1.0 C6 A:A9K407 2.7 25.4 1.0 C4 A:A9K407 2.7 24.4 1.0 C7 A:A9K407 3.1 25.8 1.0 O A:A9K407 3.3 27.6 1.0 C12 A:A9K407 3.4 26.3 1.0 O A:ILE69 3.7 17.1 1.0 CG A:LYS71 3.8 20.3 1.0 CG2 A:ILE69 3.9 13.3 1.0 C1 A:A9K407 4.0 23.4 1.0 C3 A:A9K407 4.0 24.0 1.0 C8 A:A9K407 4.1 25.9 1.0 O A:LEU70 4.1 20.0 1.0 CA A:LYS71 4.1 18.1 1.0 N A:LYS71 4.1 17.2 1.0 C A:LEU70 4.2 20.2 1.0 O A:HOH641 4.2 26.4 1.0 CB A:GLU52 4.2 16.4 1.0 C A:ILE69 4.3 17.1 1.0 CB A:ILE69 4.3 13.4 1.0 N A:GLU52 4.4 15.0 1.0 C2 A:A9K407 4.5 23.0 1.0 CB A:LYS71 4.5 19.1 1.0 CB A:SER106 4.5 12.1 1.0 C11 A:A9K407 4.5 24.2 1.0 OE1 A:GLU52 4.6 18.9 1.0 N A:LEU70 4.9 14.4 1.0 CD A:LYS71 4.9 24.8 1.0 CA A:GLU52 4.9 15.3 1.0 OG1 A:THR108 4.9 15.5 1.0 C A:SER51 5.0 16.7 1.0 CA A:ILE69 5.0 12.0 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