Chlorine in PDB 5c1w: PDE10 Complexed with 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine

All present enzymatic activity of PDE10 Complexed with 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine:
3.1.4.17; 3.1.4.35;

The structure of PDE10 Complexed with 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine, PDB code: 5c1w was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.06 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.430, 81.850, 153.770, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 22.9

The structure of PDE10 Complexed with 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine 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 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine (pdb code 5c1w). 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 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine, PDB code: 5c1w:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PDE10 Complexed with 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine


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 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:29.4 occ:1.00 CL A:4XS803 0.0 29.4 1.0 C A:4XS803 1.7 27.6 1.0 N4 A:4XS803 2.6 24.5 1.0 C1 A:4XS803 2.7 28.1 1.0 C9 A:4XS803 3.0 28.8 1.0 OE1 A:GLN716 3.4 22.9 1.0 CG1 A:VAL668 3.6 21.6 1.0 O A:HOH947 3.6 20.6 1.0 O A:HOH1051 3.8 24.0 1.0 C3 A:4XS803 3.8 26.2 1.0 NE2 A:GLN716 3.9 23.7 1.0 C2 A:4XS803 3.9 35.2 1.0 CE2 A:PHE719 4.0 22.5 1.0 CD2 A:PHE719 4.0 21.6 1.0 CD1 A:ILE682 4.0 21.4 1.0 CD A:GLN716 4.1 29.2 1.0 N A:4XS803 4.4 31.2 1.0 CE1 A:TYR720 4.6 21.9 1.0 OG A:SER667 4.7 24.4 1.0 CZ A:PHE719 4.7 20.2 1.0 CG A:PHE719 4.7 19.7 1.0

Chlorine binding site 2 out of 2 in the PDE10 Complexed with 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine


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 4,6-Dichloro-2-Cyclopropyl-5-Methyl-Pyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:55.4 occ:1.00 CL5 A:4XS803 0.0 55.4 1.0 C2 A:4XS803 1.7 35.2 1.0 N A:4XS803 2.5 31.2 1.0 C1 A:4XS803 2.8 28.1 1.0 O A:HOH950 3.3 28.8 1.0 C9 A:4XS803 3.4 28.8 1.0 O A:HOH1108 3.5 40.2 1.0 C3 A:4XS803 3.8 26.2 1.0 CD2 A:LEU665 3.8 24.2 1.0 C A:4XS803 4.0 27.6 1.0 CD1 A:LEU625 4.1 25.3 1.0 CZ A:PHE719 4.2 20.2 1.0 O A:HOH1084 4.3 43.0 1.0 N4 A:4XS803 4.4 24.5 1.0 CE1 A:PHE719 4.5 21.7 1.0 O A:HOH979 4.9 20.2 1.0 OH A:TYR514 4.9 24.3 1.0 C6 A:4XS803 5.0 29.4 1.0

W.D.Shipe, S.S.Sharik, J.C.Barrow, G.B.Mcgaughey, C.R.Theberge, J.M.Uslaner, Y.Yan, J.J.Renger, S.M.Smith, P.J.Coleman, C.D.Cox. Discovery and Optimization of A Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors Through Fragment Screening, Structure-Based Design, and Parallel Synthesis. J.Med.Chem. V. 58 7888 2015.
ISSN: ISSN 0022-2623
PubMed: 26378882
DOI: 10.1021/ACS.JMEDCHEM.5B00983