Chlorine in PDB 5dh4: PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine

All present enzymatic activity of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine:
3.1.4.17; 3.1.4.35;

The structure of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5dh4 was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.75 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.600, 81.200, 155.820, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 23.3

The structure of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine (pdb code 5dh4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5dh4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:58.6 occ:0.50 CL A:5AV803 0.0 58.6 0.5 C A:5AV803 1.7 52.5 0.5 C4 A:4PX804 1.9 32.5 0.5 N17 A:4PX804 2.0 33.4 0.5 C8 A:4PX804 2.5 35.0 0.5 C3 A:4PX804 2.5 34.0 0.5 N4 A:5AV803 2.6 48.0 0.5 C1 A:5AV803 2.7 50.6 0.5 C A:4PX804 3.1 33.9 0.5 C16 A:4PX804 3.3 32.7 0.5 CD1 A:PHE719 3.6 43.7 1.0 SD A:MET703 3.8 60.2 1.0 C7 A:4PX804 3.8 37.9 0.5 C3 A:5AV803 3.8 47.5 0.5 C2 A:4PX804 3.9 33.8 0.5 CG A:PHE719 3.9 41.5 1.0 CE2 A:PHE686 3.9 47.3 1.0 O18 A:4PX804 3.9 30.8 0.5 C2 A:5AV803 4.0 49.5 0.5 NE2 A:GLN716 4.1 46.1 1.0 CE1 A:PHE719 4.1 44.9 1.0 CZ A:PHE686 4.2 46.0 1.0 N15 A:4PX804 4.2 37.5 0.5 CB A:PHE719 4.2 41.5 1.0 C1 A:4PX804 4.3 30.3 0.5 OH A:TYR683 4.3 42.3 1.0 CD1 A:ILE682 4.3 49.4 0.5 N A:5AV803 4.3 48.8 0.5 N A:4PX804 4.6 30.3 0.5 CD2 A:PHE719 4.6 43.2 1.0 O B:LEU696 4.7 65.2 1.0 CG A:MET703 4.8 54.9 1.0 CZ A:PHE719 4.8 43.6 1.0 N5 A:4PX804 4.8 35.8 0.5 C6 A:4PX804 4.9 36.3 0.5 CZ A:TYR683 4.9 43.7 1.0 CE2 A:PHE719 5.0 45.9 1.0

Chlorine binding site 2 out of 2 in the PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PDE10 Complexed with 5-Chloro-N-[(2,4-Dimethylthiazol-5-Yl) Methyl]Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl803 b:62.0 occ:1.00 CL B:5AV803 0.0 62.0 1.0 C B:5AV803 1.7 48.9 1.0 N4 B:5AV803 2.5 42.8 1.0 C1 B:5AV803 2.6 45.7 1.0 CE2 B:PHE686 3.6 54.4 1.0 C3 B:5AV803 3.8 40.4 1.0 CZ B:PHE686 3.9 52.5 1.0 CD1 B:PHE719 3.9 34.8 1.0 C2 B:5AV803 3.9 42.6 1.0 SD B:MET703 4.1 64.6 1.0 NE2 B:GLN716 4.1 52.6 1.0 CG B:PHE719 4.2 32.2 1.0 CE1 B:PHE719 4.3 36.0 1.0 N B:5AV803 4.3 39.9 1.0 OH B:TYR683 4.3 51.9 1.0 CB B:PHE719 4.6 31.8 1.0 CG2 B:ILE682 4.7 39.9 1.0 CD2 B:PHE719 4.8 33.2 1.0 CZ B:TYR683 4.8 51.0 1.0 CZ B:PHE719 4.8 34.1 1.0 CD2 B:PHE686 4.8 50.8 1.0

I.T.Raheem, J.D.Schreier, J.Fuerst, L.Gantert, E.D.Hostetler, S.Huszar, A.Joshi, M.Kandebo, S.H.Kim, J.Li, B.Ma, G.Mcgaughey, S.Sharma, W.D.Shipe, J.Uslaner, G.H.Vandeveer, Y.Yan, J.J.Renger, S.M.Smith, P.J.Coleman, C.D.Cox. Discovery of Pyrazolopyrimidine Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia. Bioorg.Med.Chem.Lett. V. 26 126 2016.
ISSN: ESSN 1464-3405
PubMed: 26602277
DOI: 10.1016/J.BMCL.2015.11.013