Magnesium in PDB 7qux: Crystal Structure of P7C8 Bound to CK2ALPHA

All present enzymatic activity of Crystal Structure of P7C8 Bound to CK2ALPHA:
2.7.11.1;

The structure of Crystal Structure of P7C8 Bound to CK2ALPHA, PDB code: 7qux was solved by E.Atkinson, J.Iegre, P.Brear, D.Baker, 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)	55.66 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.461, 63.25, 58.672, 90, 108.44, 90
R / Rfree (%)	18 / 20.4

The binding sites of Magnesium atom in the Crystal Structure of P7C8 Bound to CK2ALPHA (pdb code 7qux). 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 P7C8 Bound to CK2ALPHA, PDB code: 7qux:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of P7C8 Bound to 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 P7C8 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:20.9 occ:1.00 OD2 A:ASP175 2.1 22.7 1.0 O2A A:ADP401 2.1 21.6 1.0 O2B A:ADP401 2.1 22.5 1.0 OD1 A:ASN161 2.1 20.7 1.0 CG A:ASP175 3.0 21.4 1.0 CG A:ASN161 3.1 21.4 1.0 PB A:ADP401 3.3 23.4 1.0 PA A:ADP401 3.3 22.0 1.0 ND2 A:ASN161 3.5 22.1 1.0 CB A:ASP175 3.5 20.1 1.0 O3A A:ADP401 3.5 21.5 1.0 MG A:MG405 3.7 23.0 1.0 O3B A:ADP401 3.7 22.0 1.0 OD1 A:ASP175 4.1 21.4 1.0 O A:HOH645 4.2 41.9 1.0 O3' A:ADP401 4.2 20.9 1.0 O5' A:ADP401 4.4 23.0 1.0 C5' A:ADP401 4.4 24.1 1.0 O1A A:ADP401 4.4 22.9 1.0 CB A:ASN161 4.5 20.9 1.0 O1B A:ADP401 4.5 26.2 1.0 CE A:LYS158 4.6 33.7 1.0 OD2 A:ASP156 4.6 23.8 1.0 O A:HIS160 4.7 21.5 1.0 C3' A:ADP401 4.8 20.4 1.0 O A:HOH581 4.8 22.5 1.0 CA A:ASN161 4.8 20.2 1.0 CA A:ASP175 4.9 21.1 1.0 C A:HIS160 5.0 21.6 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of P7C8 Bound to 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 P7C8 Bound to CK2ALPHA within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:23.0 occ:1.00 OD1 A:ASP175 2.0 21.4 1.0 O3B A:ADP401 2.0 22.0 1.0 O A:HOH658 2.1 23.7 1.0 O A:HOH581 2.1 22.5 1.0 OD2 A:ASP175 2.2 22.7 1.0 CG A:ASP175 2.4 21.4 1.0 PB A:ADP401 3.2 23.4 1.0 O2B A:ADP401 3.3 22.5 1.0 MG A:MG404 3.7 20.9 1.0 CB A:ASP175 3.9 20.1 1.0 OD2 A:ASP156 3.9 23.8 1.0 O A:HOH644 4.1 26.3 1.0 O3A A:ADP401 4.2 21.5 1.0 O1B A:ADP401 4.3 26.2 1.0 CD2 A:TYR50 4.3 76.0 1.0 NZ A:LYS68 4.3 22.9 1.0 O2A A:ADP401 4.6 21.6 1.0 N A:GLY177 4.6 21.0 1.0 CE2 A:TYR50 4.6 78.6 1.0 CA A:ASP175 4.6 21.1 1.0 CA A:GLY177 4.7 21.5 1.0 ND2 A:ASN161 4.8 22.1 1.0 O A:ASP175 4.8 19.8 1.0 C A:ASP175 4.8 21.1 1.0 PA A:ADP401 4.8 22.0 1.0 O A:HOH616 4.9 20.7 1.0 N A:LEU178 4.9 22.2 1.0

E.L.Atkinson, J.Iegre, C.D'amore, P.Brear, M.Salvi, M.Hyvonen, D.R.Spring. Development of Small Cyclic Peptides Targeting the CK2 Alpha / Beta Interface. Chem.Commun.(Camb.) V. 58 4791 2022.
ISSN: ESSN 1364-548X
PubMed: 35343996
DOI: 10.1039/D2CC00707J