Magnesium 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:

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 7, PDB code: 5osl:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Crystal Structure of CK2ALPHA in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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:Mg404 b:17.9 occ:1.00 OD1 A:ASP175 2.1 21.0 1.0 O2B A:ADP403 2.1 21.2 1.0 OD2 A:ASP175 2.2 23.5 1.0 O A:HOH573 2.2 11.9 1.0 O A:HOH684 2.3 20.6 1.0 CG A:ASP175 2.4 20.9 1.0 PB A:ADP403 3.2 24.7 1.0 O3B A:ADP403 3.4 25.8 1.0 MG A:MG405 3.9 20.5 1.0 CB A:ASP175 3.9 12.4 1.0 O A:HOH613 4.0 17.4 1.0 OD2 A:ASP156 4.2 13.5 1.0 O1B A:ADP403 4.2 25.4 1.0 O3A A:ADP403 4.3 24.2 1.0 NZ A:LYS68 4.3 17.3 1.0 O A:HOH520 4.4 21.6 1.0 CA A:GLY177 4.5 11.8 1.0 O1A A:ADP403 4.6 25.9 1.0 N A:GLY177 4.6 12.8 1.0 O A:ASP175 4.8 13.9 1.0 CA A:ASP175 4.8 10.9 1.0 N A:LEU178 4.9 11.8 1.0 C A:GLY177 4.9 15.9 1.0 C A:ASP175 4.9 14.9 1.0 PA A:ADP403 4.9 26.8 1.0 CD2 A:TYR50 5.0 35.1 1.0

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


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg 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:Mg405 b:20.5 occ:1.00 O A:HOH613 1.9 17.4 1.0 O A:HOH596 1.9 25.3 1.0 O1A A:ADP403 2.1 25.9 1.0 OD2 A:ASP175 2.1 23.5 1.0 O3B A:ADP403 2.2 25.8 1.0 OD1 A:ASN161 2.3 18.3 1.0 CG A:ASP175 3.1 20.9 1.0 PB A:ADP403 3.3 24.7 1.0 PA A:ADP403 3.3 26.8 1.0 CG A:ASN161 3.3 25.1 1.0 O3A A:ADP403 3.6 24.2 1.0 CB A:ASP175 3.6 12.4 1.0 ND2 A:ASN161 3.7 14.3 1.0 O2B A:ADP403 3.9 21.2 1.0 MG A:MG404 3.9 17.9 1.0 O2 A:PO4408 4.0 55.9 1.0 O4 A:PO4408 4.1 54.8 1.0 OD1 A:ASP175 4.2 21.0 1.0 O5' A:ADP403 4.3 23.6 1.0 O2A A:ADP403 4.3 24.7 1.0 C5' A:ADP403 4.4 22.3 1.0 O3' A:ADP403 4.4 20.5 1.0 P A:PO4408 4.5 53.5 1.0 O3 A:PO4408 4.5 52.2 1.0 O1B A:ADP403 4.6 25.4 1.0 CB A:ASN161 4.7 10.9 1.0 OD2 A:ASP156 4.7 13.5 1.0 O A:HIS160 4.7 15.2 0.5 O A:HIS160 4.8 14.3 0.5 C3' A:ADP403 4.9 21.3 1.0 O A:HOH573 4.9 11.9 1.0 CA A:ASN161 5.0 11.2 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