Magnesium 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:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 5, PDB code: 5oqu:
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 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:61.8 occ:1.00 O1A A:ADP401 2.1 77.1 1.0 OD2 A:ASP175 2.3 70.6 1.0 OD1 A:ASN161 2.6 50.7 1.0 O1B A:ADP401 2.7 85.2 1.0 O A:HOH511 3.2 80.7 1.0 CG A:ASP175 3.3 59.4 1.0 PA A:ADP401 3.5 76.2 1.0 PB A:ADP401 3.6 88.5 1.0 CG A:ASN161 3.7 49.4 1.0 O3A A:ADP401 3.8 82.8 1.0 CB A:ASP175 3.8 46.5 1.0 O3B A:ADP401 3.9 87.4 1.0 ND2 A:ASN161 4.0 40.2 1.0 OD1 A:ASP175 4.2 59.0 1.0 O5' A:ADP401 4.3 73.5 1.0 C5' A:ADP401 4.3 72.6 1.0 O2A A:ADP401 4.4 70.7 1.0 O3' A:ADP401 4.6 72.9 1.0 CE A:LYS158 4.7 49.6 1.0 NZ A:LYS158 4.8 63.1 1.0 OD2 A:ASP156 4.9 59.7 1.0 CB A:ASN161 4.9 39.7 1.0 O A:HIS160 5.0 50.6 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg404 b:64.2 occ:1.00 O2A A:ADP401 2.6 70.7 1.0 N A:ASP175 3.0 44.8 1.0 CA A:ASP175 3.4 44.1 1.0 NZ A:LYS68 3.7 79.1 1.0 CB A:ILE174 3.8 45.4 1.0 CZ A:PHE113 3.9 45.5 1.0 CD A:LYS68 3.9 64.7 1.0 PA A:ADP401 4.0 76.2 1.0 CE2 A:PHE113 4.0 47.6 1.0 C A:ILE174 4.1 47.8 1.0 N7 A:ADP401 4.2 68.5 1.0 CE A:LYS68 4.3 75.9 1.0 CB A:ASP175 4.3 46.5 1.0 CA A:ILE174 4.3 42.7 1.0 CE1 A:PHE113 4.4 46.4 1.0 C8 A:ADP401 4.6 68.4 1.0 CD1 A:ILE174 4.6 49.7 1.0 OE2 A:GLU81 4.6 71.9 1.0 CG1 A:ILE174 4.6 45.0 1.0 C A:ASP175 4.6 50.0 1.0 CD2 A:PHE113 4.7 44.5 1.0 N A:TRP176 4.7 46.0 1.0 O5' A:ADP401 4.7 73.5 1.0 O1A A:ADP401 4.7 77.1 1.0 CG2 A:ILE174 4.7 43.4 1.0 CG2 A:ILE95 4.9 43.6 1.0 OD1 A:ASP175 4.9 59.0 1.0 CD1 A:PHE113 5.0 47.7 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