Magnesium in PDB 8q6f: Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4)

All present enzymatic activity of Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4):
2.7.1.67;

The structure of Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4), PDB code: 8q6f was solved by D.O.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.211, 67.553, 106.932, 90, 90, 90
R / Rfree (%)	17.9 / 22.4

The binding sites of Magnesium atom in the Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4) (pdb code 8q6f). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4), PDB code: 8q6f:

Magnesium binding site 1 out of 1 in the Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human PI4KIIIB in Complex with Covalently Bound Inhibitor (Compound 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg902 b:23.5 occ:1.00 O A:THR797 2.2 19.3 1.0 O A:GLY799 2.2 26.8 1.0 O A:GLN794 2.3 22.6 1.0 C A:GLN794 3.2 23.5 1.0 C A:GLY799 3.4 27.9 1.0 C A:THR797 3.4 19.9 1.0 CA A:GLN794 3.5 22.4 1.0 C A:ASN798 3.5 22.6 1.0 N A:GLY799 3.7 23.9 1.0 CA A:ASN798 3.8 20.3 1.0 O A:ASN798 3.9 24.0 1.0 CB A:GLN794 4.0 28.1 1.0 N A:ASN798 4.0 20.1 1.0 CA A:GLY799 4.2 25.5 1.0 O A:HOH1240 4.2 17.7 0.6 N A:ILE800 4.3 27.7 1.0 CA A:ILE800 4.4 27.8 1.0 N A:TYR795 4.5 21.3 1.0 N A:THR797 4.5 23.6 1.0 CA A:THR797 4.6 21.1 1.0 O A:PHE793 4.6 28.7 1.0 OG1 A:THR797 4.6 24.7 1.0 N A:GLN794 4.8 23.0 1.0

B.Cosgrove, E.K.Grant, S.Bertrand, K.D.Down, D.O.Somers, J.P Evans, N.C.O.Tomkinson, M.D.Barker. Covalent Targeting of Non-Cysteine Residues in PI4KIII Beta. Rsc Chem Biol V. 4 1111 2023.
ISSN: ESSN 2633-0679
PubMed: 38033723
DOI: 10.1039/D3CB00142C