Magnesium in PDB 4bbx: Discovery of A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia

All present enzymatic activity of Discovery of A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia:
3.1.4.17; 3.1.4.35;

The structure of Discovery of A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia, PDB code: 4bbx was solved by J.M.Bartolome-Nebreda, S.Conde-Ceide, F.Delgado, M.L.Martin, C.M.Martinez-Viturro, J.Pastor, H.M.Tong, L.Iturrino, G.J.Macdonald, W.Sanderson, A.Megens, X.Langlois, M.Somers, G.Vanhoof, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.31 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.288, 81.283, 158.622, 90.00, 90.00, 90.00
R / Rfree (%)	23.405 / 29.344

The structure of Discovery of A Potent, Selective and Orally Active 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 A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia (pdb code 4bbx). 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 A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia, PDB code: 4bbx:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Discovery of A Potent, Selective and Orally Active 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 A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1762 b:29.8 occ:1.00 O A:HOH2014 1.9 34.4 1.0 OD1 A:ASP554 2.0 46.2 1.0 O A:HOH2017 2.1 30.0 1.0 O A:HOH2013 2.1 34.0 1.0 O A:HOH2010 2.3 55.6 1.0 O A:HOH2012 2.3 33.4 1.0 CG A:ASP554 3.0 46.2 1.0 OD2 A:ASP554 3.3 44.9 1.0 ZN A:ZN1761 3.8 47.6 1.0 NE2 A:HIS585 3.9 60.7 1.0 CD2 A:HIS553 4.2 48.7 1.0 O A:HIS553 4.2 46.7 1.0 OE2 A:GLU582 4.2 58.4 1.0 O A:HOH2009 4.2 44.6 1.0 CD2 A:HIS515 4.2 48.3 1.0 NE2 A:HIS515 4.3 47.8 1.0 CD2 A:HIS557 4.3 56.4 1.0 CB A:ASP554 4.4 46.7 1.0 CD2 A:HIS585 4.4 60.9 1.0 NE2 A:HIS557 4.5 56.7 1.0 NE2 A:HIS553 4.5 49.8 1.0 OD2 A:ASP664 4.7 39.4 1.0 O A:THR623 4.7 44.0 1.0 OG1 A:THR623 4.7 43.4 1.0 CA A:ASP554 4.8 46.9 1.0 CG A:GLU582 4.9 60.2 1.0 CE1 A:HIS585 5.0 60.3 1.0

Magnesium binding site 2 out of 2 in the Discovery of A Potent, Selective and Orally Active 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 A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1762 b:29.9 occ:1.00 O B:HOH2009 1.8 49.8 1.0 O B:HOH2015 1.9 26.4 1.0 O B:HOH2010 2.0 25.7 1.0 OD1 B:ASP554 2.0 48.6 1.0 O B:HOH2006 2.3 31.6 1.0 O B:HOH2008 2.6 30.5 1.0 CG B:ASP554 2.9 47.3 1.0 OD2 B:ASP554 3.1 49.0 1.0 ZN B:ZN1761 3.7 50.2 1.0 O B:HOH2011 3.9 36.7 1.0 NE2 B:HIS585 3.9 54.2 1.0 OE2 B:GLU582 4.0 57.1 1.0 CD2 B:HIS553 4.1 42.5 1.0 O B:HIS553 4.2 45.1 1.0 CD2 B:HIS585 4.2 54.8 1.0 CB B:ASP554 4.3 45.9 1.0 NE2 B:HIS553 4.4 41.8 1.0 O B:THR623 4.4 46.6 1.0 OG1 B:THR623 4.5 48.1 1.0 CD2 B:HIS557 4.6 48.3 1.0 CA B:ASP554 4.8 45.9 1.0 CD B:GLU582 4.8 57.1 1.0 CG B:GLU582 4.8 57.1 1.0 NE2 B:HIS557 4.8 48.9 1.0 CB B:THR623 4.8 47.7 1.0 NE2 B:HIS515 4.8 50.3 1.0 CD2 B:HIS515 4.8 50.4 1.0 OD2 B:ASP664 4.9 47.7 1.0 C B:HIS553 5.0 45.4 1.0 CE1 B:HIS585 5.0 54.3 1.0

J.M.Bartolome-Nebreda, F.Delgado, M.L.Martin, C.M.Martinez-Viturro, J.Pastor, H.M.Tong, L.Iturrino, G.J.Macdonald, W.E.Sanderson, A.Megens, X.Langlois, M.Somers, G.Vanhoof, S.Conde Ceide. Discovery of A Potent, Selective and Orally Active PDE10A Inhibitor For the Potential Treatment of Schizophrenia. J.Med.Chem. V. 57 4196 2014.
ISSN: ISSN 0022-2623
PubMed: 24758746
DOI: 10.1021/JM500073H