Magnesium in PDB 5ork: The Crystal Structure of CK2ALPHA in Complex with Compound 6

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 6:
2.7.11.1;

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 6, PDB code: 5ork 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)	166.04 / 2.14
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.980, 68.738, 332.075, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 24.3

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 6 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Magnesium atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 6 (pdb code 5ork). 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 6, PDB code: 5ork:
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 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:49.3 occ:1.00 O1A A:ADP401 2.0 52.5 1.0 OD2 A:ASP175 2.3 58.4 1.0 OD1 A:ASN161 2.6 36.5 1.0 O A:HOH563 2.6 58.3 1.0 O1B A:ADP401 2.8 68.5 1.0 CG A:ASP175 3.2 48.2 1.0 PA A:ADP401 3.4 55.4 1.0 CG A:ASN161 3.6 45.2 1.0 PB A:ADP401 3.7 72.3 1.0 CB A:ASP175 3.7 38.2 1.0 O3A A:ADP401 3.8 64.5 1.0 ND2 A:ASN161 3.9 29.5 1.0 O2B A:ADP401 4.0 73.7 1.0 OD1 A:ASP175 4.2 49.1 1.0 O5' A:ADP401 4.2 58.2 1.0 C5' A:ADP401 4.4 59.4 1.0 O2A A:ADP401 4.4 49.3 1.0 O3' A:ADP401 4.4 64.6 1.0 CE A:LYS158 4.6 42.8 1.0 O A:HIS160 4.8 42.2 1.0 OD2 A:ASP156 4.9 45.2 1.0 CB A:ASN161 4.9 35.2 1.0 C3' A:ADP401 4.9 62.0 1.0 NZ A:LYS158 4.9 59.3 1.0

Magnesium binding site 2 out of 2 in the The Crystal Structure of CK2ALPHA in Complex with Compound 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:52.8 occ:1.00 O2A A:ADP401 2.7 49.3 1.0 N A:ASP175 3.0 34.6 1.0 CA A:ASP175 3.4 35.5 1.0 CB A:ILE174 3.8 32.2 1.0 NZ A:LYS68 3.9 59.9 1.0 CZ A:PHE113 3.9 36.2 1.0 C A:ILE174 4.1 35.4 1.0 PA A:ADP401 4.1 55.4 1.0 CE2 A:PHE113 4.1 37.6 1.0 N7 A:ADP401 4.1 47.2 1.0 CB A:ASP175 4.2 38.2 1.0 CA A:ILE174 4.2 28.9 1.0 CD A:LYS68 4.3 50.1 1.0 CE1 A:PHE113 4.3 37.6 1.0 CG1 A:ILE174 4.5 32.7 1.0 C8 A:ADP401 4.5 48.2 1.0 CD1 A:ILE174 4.5 33.9 1.0 CE A:LYS68 4.5 66.3 1.0 C A:ASP175 4.6 37.7 1.0 OE2 A:GLU81 4.7 51.7 1.0 N A:TRP176 4.7 34.3 1.0 CD2 A:PHE113 4.7 35.6 1.0 CG2 A:ILE174 4.7 29.2 1.0 CG2 A:ILE95 4.7 36.1 1.0 O1A A:ADP401 4.8 52.5 1.0 O5' A:ADP401 4.8 58.2 1.0 OD1 A:ASP175 4.9 49.1 1.0 CD1 A:PHE113 4.9 38.0 1.0 CG A:ASP175 5.0 48.2 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