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

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 5:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 5, PDB code: 5oqu 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)	166.40 / 2.32
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.668, 67.922, 332.804, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.4

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

Chlorine binding site 1 out of 2 in the The Crystal Structure of CK2ALPHA in Complex with Compound 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:90.9 occ:1.00 CL A:A4B402 0.0 90.9 1.0 C13 A:A4B402 1.7 79.9 1.0 C12 A:A4B402 2.7 75.3 1.0 C7 A:A4B402 2.7 73.0 1.0 C6 A:A4B402 3.1 71.8 1.0 O A:A4B402 3.4 65.3 1.0 C1 A:A4B402 3.5 68.3 1.0 CB A:LEU124 3.7 85.0 1.0 C5 A:A4B402 3.9 69.7 1.0 C10 A:A4B402 4.0 71.3 1.0 C8 A:A4B402 4.0 67.6 1.0 SD A:MET225 4.0 74.5 1.0 CD1 A:PHE121 4.0 97.5 1.0 CD1 A:LEU128 4.2 74.3 1.0 O A:PHE121 4.2 94.2 1.0 CE1 A:PHE121 4.3 98.5 1.0 N A:TYR125 4.3 86.9 1.0 CD1 A:LEU124 4.3 89.6 1.0 C A:A4B402 4.4 62.4 1.0 C9 A:A4B402 4.5 68.5 1.0 C2 A:A4B402 4.5 67.3 1.0 CG A:MET225 4.5 65.3 1.0 CG A:LEU124 4.6 88.9 1.0 C A:LEU124 4.7 88.6 1.0 CA A:TYR125 4.8 87.0 1.0 CA A:LEU124 4.8 85.6 1.0 C4 A:A4B402 4.8 71.0 1.0 CE A:MET225 4.9 71.3 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of CK2ALPHA in Complex with Compound 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:93.8 occ:1.00 N A:A4B402 2.6 70.8 1.0 OD1 A:ASN118 3.2 82.0 1.0 ND1 A:HIS160 3.5 62.9 1.0 C11 A:A4B402 3.8 72.2 1.0 CB A:PHE121 4.1 92.1 1.0 CE1 A:HIS160 4.2 64.2 1.0 CG A:ASN118 4.3 82.4 1.0 N A:PHE121 4.3 88.6 1.0 CA A:HIS160 4.5 46.6 1.0 CE A:MET163 4.5 57.7 1.0 CG A:HIS160 4.6 59.2 1.0 CA A:PHE121 4.7 89.9 1.0 ND2 A:ASN118 4.8 61.9 1.0 O A:THR119 4.9 84.1 1.0 O A:PRO159 5.0 43.4 1.0 O A:HIS160 5.0 50.6 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