Magnesium in PDB 8di4: Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia

All present enzymatic activity of Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia:
3.1.4.17; 3.1.4.35;

The structure of Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia, PDB code: 8di4 was solved by R.P.Hayes, Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.87 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.73, 81.36, 157.749, 90, 90, 90
R / Rfree (%)	25 / 29.5

The structure of Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia (pdb code 8di4). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia, PDB code: 8di4:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg902 b:27.2 occ:1.00 OD1 A:ASP554 1.9 29.1 1.0 O A:HOH1013 1.9 23.4 1.0 O A:HOH1046 2.0 34.4 1.0 O A:HOH1003 2.1 20.4 1.0 O A:HOH1027 2.1 26.1 1.0 O A:HOH1011 2.4 39.6 1.0 CG A:ASP554 3.1 28.7 1.0 ZN A:ZN901 3.6 40.4 1.0 OD2 A:ASP554 3.6 28.4 1.0 O A:HOH1052 3.8 41.3 1.0 OE2 A:GLU582 3.9 46.4 1.0 OG1 A:THR623 4.0 31.2 1.0 CD2 A:HIS553 4.1 37.6 1.0 OD2 A:ASP664 4.1 26.9 1.0 O A:HOH1034 4.2 35.6 1.0 CB A:ASP554 4.2 32.0 1.0 O A:THR623 4.3 32.3 1.0 O A:HOH1026 4.3 49.1 1.0 O A:HIS553 4.4 36.3 1.0 CB A:THR623 4.5 31.1 1.0 NE2 A:HIS553 4.5 38.7 1.0 NE2 A:HIS585 4.5 47.3 1.0 CD2 A:HIS585 4.5 46.7 1.0 NE2 A:HIS515 4.6 39.7 1.0 CA A:ASP554 4.7 35.1 1.0 CD2 A:HIS557 4.7 45.2 1.0 CD2 A:HIS515 4.8 40.0 1.0 CD A:GLU582 4.8 45.3 1.0 OD1 A:ASP664 4.8 22.1 1.0 C A:THR623 4.9 32.3 1.0 CG A:GLU582 4.9 44.3 1.0 NE2 A:HIS557 4.9 46.1 1.0 CG A:ASP664 4.9 25.5 1.0 O A:HOH1041 5.0 39.2 1.0

Magnesium binding site 2 out of 2 in the Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:29.8 occ:1.00 O B:HOH930 1.9 36.9 1.0 O B:HOH921 1.9 41.6 1.0 O B:HOH914 2.0 35.4 1.0 OD1 B:ASP554 2.1 39.7 1.0 O B:HOH924 2.2 32.2 1.0 O B:HOH922 2.3 34.7 1.0 CG B:ASP554 3.1 39.6 1.0 OD2 B:ASP554 3.4 39.5 1.0 ZN B:ZN801 3.8 60.1 1.0 OE2 B:GLU582 3.9 54.3 1.0 NE2 B:HIS585 4.1 41.5 1.0 O B:HOH939 4.2 36.0 1.0 O B:THR623 4.4 42.1 1.0 OD2 B:ASP664 4.4 44.5 1.0 CD2 B:HIS557 4.4 45.0 1.0 CB B:ASP554 4.4 37.0 1.0 CD2 B:HIS553 4.4 39.0 1.0 O B:HIS553 4.5 41.1 1.0 OG1 B:THR623 4.5 42.7 1.0 CD2 B:HIS585 4.5 41.0 1.0 CD2 B:HIS515 4.5 38.4 1.0 O B:HOH947 4.6 58.3 1.0 NE2 B:HIS515 4.6 39.0 1.0 NE2 B:HIS557 4.6 46.2 1.0 NE2 B:HIS553 4.7 40.1 1.0 CB B:THR623 4.8 42.6 1.0 CA B:ASP554 4.8 36.7 1.0 CD B:GLU582 4.8 53.7 1.0

M.E.Layton, J.C.Kern, T.J.Hartingh, W.D.Shipe, I.Raheem, M.Kandebo, R.P.Hayes, S.Huszar, D.Eddins, B.Ma, J.Fuerst, G.K.Wollenberg, J.Li, J.Fritzen, G.B.Mcgaughey, J.M.Uslaner, S.M.Smith, P.J.Coleman, C.D.Cox. Discovery of Mk-8189, A Highly Potent and Selective PDE10A Inhibitor For the Treatment of Schizophrenia. J.Med.Chem. V. 66 1157 2023.
ISSN: ISSN 0022-2623
PubMed: 36624931
DOI: 10.1021/ACS.JMEDCHEM.2C01521