Magnesium in PDB 6msc: Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors

All present enzymatic activity of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors:
3.1.4.17; 3.1.4.35;

The structure of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors, PDB code: 6msc was solved by C.G.Jakob, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.78 / 2.36
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.530, 81.810, 159.400, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 24.2

The structure of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Magnesium atom in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors (pdb code 6msc). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors, PDB code: 6msc:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:45.2 occ:1.00 O A:HOH918 1.9 50.7 1.0 O A:HOH913 1.9 43.6 1.0 O A:HOH931 2.0 53.6 1.0 O A:HOH908 2.0 52.2 1.0 OD1 A:ASP564 2.0 49.7 1.0 O A:HOH902 2.1 41.6 1.0 CG A:ASP564 3.1 52.2 1.0 OD2 A:ASP564 3.4 56.8 1.0 ZN A:ZN801 3.8 59.6 1.0 OE2 A:GLU592 3.8 72.0 1.0 NE2 A:HIS595 4.1 69.3 1.0 CD2 A:HIS563 4.1 53.5 1.0 O A:HOH919 4.2 58.6 1.0 O A:HOH927 4.2 51.3 1.0 OG1 A:THR633 4.3 52.1 1.0 O A:HIS563 4.4 57.6 1.0 O A:THR633 4.4 54.2 1.0 CB A:ASP564 4.4 53.2 1.0 CD2 A:HIS595 4.4 69.2 1.0 NE2 A:HIS525 4.5 58.0 1.0 OD2 A:ASP674 4.5 51.2 1.0 N5 A:JY7803 4.5 55.5 1.0 CD2 A:HIS567 4.5 70.8 1.0 NE2 A:HIS563 4.6 53.2 1.0 CD2 A:HIS525 4.6 58.1 1.0 NE2 A:HIS567 4.7 70.4 1.0 CA A:ASP564 4.7 53.2 1.0 CD A:GLU592 4.8 78.1 1.0 CG A:GLU592 4.8 70.8 1.0 CB A:THR633 4.9 53.7 1.0 O A:HOH925 4.9 53.7 1.0

Magnesium binding site 2 out of 2 in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:84.3 occ:1.00 O B:HOH902 2.2 50.6 1.0 O B:HOH904 2.2 63.9 1.0 OD1 B:ASP564 2.5 64.9 1.0 CG B:ASP564 3.4 64.1 1.0 CG2 B:THR633 3.6 71.7 1.0 OD2 B:ASP564 3.6 69.2 1.0 OE2 B:GLU592 3.7 94.1 1.0 ZN B:ZN801 3.9 61.8 1.0 N5 B:JY7803 4.1 83.0 1.0 O B:THR633 4.2 66.2 1.0 OD2 B:ASP674 4.3 69.4 1.0 NE2 B:HIS525 4.4 71.6 1.0 NE2 B:HIS595 4.4 89.2 1.0 CD2 B:HIS563 4.4 59.0 1.0 CD2 B:HIS525 4.6 71.6 1.0 NE2 B:HIS567 4.7 74.5 1.0 CD2 B:HIS567 4.7 74.6 1.0 CD B:GLU592 4.7 0.3 1.0 C14 B:JY7803 4.7 80.7 1.0 NE2 B:HIS563 4.8 59.0 1.0 CD2 B:HIS595 4.8 89.3 1.0 CB B:ASP564 4.8 55.0 1.0 C13 B:JY7803 4.9 81.8 1.0 O B:HIS563 4.9 57.3 1.0 C B:THR633 4.9 66.8 1.0 CG B:GLU592 4.9 92.5 1.0 CB B:THR633 5.0 71.3 1.0

H.Geneste, K.Drescher, C.Jakob, L.Laplanche, M.Ochse, M.Torrent. Novel, Potent, Selective, and Brain Penetrant Phosphodiesterase 10A Inhibitors. Bioorg. Med. Chem. Lett. V. 29 406 2019.
ISSN: ESSN 1464-3405
PubMed: 30587449
DOI: 10.1016/J.BMCL.2018.12.029