Zinc 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:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Discovery of A Potent, Selective and Orally Active PDE10A Inhibitor For the Treatment of Schizophrenia, PDB code: 4bbx:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn1761 b:47.6 occ:1.00 NE2 A:HIS553 1.9 49.8 1.0 O A:HOH2013 2.0 34.0 1.0 OD2 A:ASP554 2.1 44.9 1.0 NE2 A:HIS519 2.2 44.9 1.0 OD1 A:ASP664 2.2 36.6 1.0 O A:HOH2009 2.8 44.6 1.0 CD2 A:HIS553 2.9 48.7 1.0 CE1 A:HIS553 2.9 49.6 1.0 CD2 A:HIS519 3.0 44.4 1.0 CG A:ASP554 3.2 46.2 1.0 CG A:ASP664 3.2 40.1 1.0 CE1 A:HIS519 3.3 45.0 1.0 OD2 A:ASP664 3.5 39.4 1.0 OD1 A:ASP554 3.8 46.2 1.0 MG A:MG1762 3.8 29.8 1.0 CD2 A:HIS515 3.9 48.3 1.0 O A:HOH2010 3.9 55.6 1.0 ND1 A:HIS553 4.0 47.6 1.0 CG A:HIS553 4.1 47.2 1.0 CG A:HIS519 4.2 43.8 1.0 NE2 A:HIS515 4.2 47.8 1.0 ND1 A:HIS519 4.3 43.8 1.0 CB A:ASP554 4.3 46.7 1.0 O A:HOH2008 4.5 34.6 1.0 CB A:ASP664 4.5 41.5 1.0 O A:HOH2012 4.6 33.4 1.0 O A:HOH2017 4.9 30.0 1.0 CA A:ASP664 4.9 41.5 1.0 O A:ASP664 5.0 41.9 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn1761 b:50.2 occ:1.00 NE2 B:HIS553 2.0 41.8 1.0 NE2 B:HIS519 2.0 42.5 1.0 OD1 B:ASP664 2.1 44.0 1.0 O B:HOH2009 2.2 49.8 1.0 OD2 B:ASP554 2.3 49.0 1.0 CD2 B:HIS519 2.9 43.5 1.0 CE1 B:HIS553 3.0 41.9 1.0 CD2 B:HIS553 3.0 42.5 1.0 CE1 B:HIS519 3.1 42.8 1.0 CG B:ASP664 3.2 45.6 1.0 CG B:ASP554 3.2 47.3 1.0 OD2 B:ASP664 3.6 47.7 1.0 MG B:MG1762 3.7 29.9 1.0 OD1 B:ASP554 3.8 48.6 1.0 CD2 B:HIS515 4.0 50.4 1.0 O B:HOH2006 4.0 31.6 1.0 ND1 B:HIS553 4.1 42.2 1.0 CG B:HIS553 4.1 43.5 1.0 CG B:HIS519 4.1 44.1 1.0 ND1 B:HIS519 4.2 43.8 1.0 CB B:ASP554 4.3 45.9 1.0 NE2 B:HIS515 4.3 50.3 1.0 CB B:ASP664 4.4 45.8 1.0 O B:ASP664 4.7 46.2 1.0 CG2 B:VAL523 4.7 42.1 1.0 CA B:ASP664 4.8 45.8 1.0 O B:HOH2015 5.0 26.4 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