Zinc 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
Magnesium	(Mg)	2 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Novel, Potent, Selective and Brain Penetrant Phosphodiesterase 10A Inhibitors, PDB code: 6msc:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn801 b:59.6 occ:1.00 OD2 A:ASP564 2.0 56.8 1.0 NE2 A:HIS563 2.0 53.2 1.0 NE2 A:HIS529 2.1 50.0 1.0 OD1 A:ASP674 2.1 56.0 1.0 O A:HOH913 2.3 43.6 1.0 O A:HOH919 2.5 58.6 1.0 CD2 A:HIS563 2.9 53.5 1.0 CG A:ASP564 3.0 52.2 1.0 CE1 A:HIS529 3.0 49.7 1.0 CG A:ASP674 3.1 57.0 1.0 CE1 A:HIS563 3.1 52.5 1.0 CD2 A:HIS529 3.1 50.4 1.0 OD2 A:ASP674 3.4 51.2 1.0 OD1 A:ASP564 3.5 49.7 1.0 MG A:MG802 3.8 45.2 1.0 CD2 A:HIS525 4.0 58.1 1.0 CG A:HIS563 4.1 52.9 1.0 O A:HOH901 4.1 53.4 1.0 ND1 A:HIS563 4.2 53.9 1.0 NE2 A:HIS525 4.2 58.0 1.0 O A:HOH931 4.2 53.6 1.0 CB A:ASP564 4.2 53.2 1.0 ND1 A:HIS529 4.2 50.4 1.0 CG A:HIS529 4.2 48.4 1.0 CB A:ASP674 4.4 53.7 1.0 O A:HOH908 4.6 52.2 1.0 CG2 A:VAL533 4.7 48.1 1.0 CA A:ASP674 4.8 50.8 1.0 O A:ASP674 4.9 51.7 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn801 b:61.8 occ:1.00 O B:HOH902 1.9 50.6 1.0 NE2 B:HIS563 2.0 59.0 1.0 OD2 B:ASP564 2.1 69.2 1.0 OD1 B:ASP674 2.1 59.1 1.0 NE2 B:HIS529 2.1 50.9 1.0 CD2 B:HIS563 2.9 59.0 1.0 CE1 B:HIS529 3.0 50.9 1.0 CG B:ASP674 3.0 58.9 1.0 CG B:ASP564 3.1 64.1 1.0 CE1 B:HIS563 3.1 58.1 1.0 CD2 B:HIS529 3.1 52.1 1.0 OD2 B:ASP674 3.3 69.4 1.0 OD1 B:ASP564 3.7 64.9 1.0 MG B:MG802 3.9 84.3 1.0 CD2 B:HIS525 4.0 71.6 1.0 CG B:HIS563 4.1 57.3 1.0 ND1 B:HIS529 4.2 53.1 1.0 NE2 B:HIS525 4.2 71.6 1.0 ND1 B:HIS563 4.2 58.5 1.0 CB B:ASP564 4.2 55.0 1.0 CG B:HIS529 4.2 52.2 1.0 CB B:ASP674 4.4 50.1 1.0 CG2 B:THR633 4.4 71.7 1.0 CG2 B:VAL533 4.7 46.8 1.0 O B:HOH904 4.7 63.9 1.0 CA B:ASP674 4.8 48.7 1.0 O B:ASP674 4.9 55.7 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