Magnesium in PDB 5cvh: Crystal Structure of CK2ALPHA

All present enzymatic activity of Crystal Structure of CK2ALPHA:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA, PDB code: 5cvh was solved by P.Brear, C.De Fusco, K.H.Georgiou, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	166.55 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.495, 68.690, 333.100, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 22

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

Magnesium binding site 1 out of 2 in the Crystal Structure of CK2ALPHA


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:38.2 occ:1.00 O A:HOH587 2.0 30.0 1.0 OD2 A:ASP175 2.3 39.7 1.0 OD1 A:ASN161 2.4 29.4 1.0 O1B A:ADP401 2.6 52.3 1.0 O1A A:ADP401 2.6 47.9 1.0 O A:HOH579 2.9 30.0 1.0 CG A:ASP175 3.2 40.3 1.0 CG A:ASN161 3.5 38.0 1.0 PA A:ADP401 3.6 49.3 1.0 PB A:ADP401 3.6 59.8 1.0 CB A:ASP175 3.6 31.2 1.0 ND2 A:ASN161 3.8 28.4 1.0 O3A A:ADP401 3.8 56.1 1.0 O3B A:ADP401 3.9 66.3 1.0 OD1 A:ASP175 4.2 43.7 1.0 O3' A:ADP401 4.4 53.7 1.0 C5' A:ADP401 4.4 49.6 1.0 O5' A:ADP401 4.4 46.1 1.0 CE A:LYS158 4.5 39.5 1.0 O2A A:ADP401 4.7 47.0 1.0 O A:HIS160 4.7 30.9 1.0 CB A:ASN161 4.8 23.6 1.0 OD2 A:ASP156 4.8 32.0 1.0 O2B A:ADP401 4.9 59.2 1.0 NZ A:LYS158 4.9 53.6 1.0 C3' A:ADP401 4.9 52.8 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of CK2ALPHA


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:62.5 occ:1.00 OD1 B:ASN161 2.3 39.9 1.0 OD2 B:ASP175 2.4 69.4 1.0 O2A B:ADP401 2.7 85.0 1.0 O3B B:ADP401 2.7 90.0 1.0 CG B:ASP175 3.2 59.4 1.0 CG B:ASN161 3.4 42.2 1.0 CB B:ASP175 3.5 41.8 1.0 PA B:ADP401 3.5 85.2 1.0 O5' B:ADP401 3.6 83.6 1.0 PB B:ADP401 3.8 89.9 1.0 ND2 B:ASN161 3.8 38.4 1.0 O3A B:ADP401 4.0 88.1 1.0 O1B B:ADP401 4.1 89.9 1.0 OD1 B:ASP175 4.3 60.8 1.0 O B:HIS160 4.6 47.1 1.0 CE B:LYS158 4.7 59.5 1.0 CB B:ASN161 4.7 42.4 1.0 C5' B:ADP401 4.7 82.9 1.0 O1A B:ADP401 4.9 83.3 1.0 CA B:ASN161 4.9 43.7 1.0 C B:HIS160 4.9 49.1 1.0 O3' B:ADP401 5.0 88.0 1.0 CA B:ASP175 5.0 39.2 1.0 O B:HOH548 5.0 70.4 1.0 CD1 B:ILE174 5.0 36.5 1.0

P.Brear, C.De Fusco, K.Hadje Georgiou, N.J.Francis-Newton, C.J.Stubbs, H.F.Sore, A.R.Venkitaraman, C.Abell, D.R.Spring, M.Hyvonen. Specific Inhibition of CK2 Alpha From An Anchor Outside the Active Site. Chem Sci V. 7 6839 2016.
ISSN: ISSN 2041-6520
PubMed: 28451126
DOI: 10.1039/C6SC02335E