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Chlorine in PDB 5c2e: PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine

Enzymatic activity of PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine

All present enzymatic activity of PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine, PDB code: 5c2e was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.96 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.500, 81.350, 158.400, 90.00, 90.00, 90.00
R / Rfree (%) 24.9 / 28

Other elements in 5c2e:

The structure of PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine (pdb code 5c2e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine, PDB code: 5c2e:

Chlorine binding site 1 out of 1 in 5c2e

Go back to Chlorine Binding Sites List in 5c2e
Chlorine binding site 1 out of 1 in the PDE10 Complexed WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-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 WITH6-Chloro-N-[(2,4-Dimethylthiazol-5-Yl)Methyl]-5- Methyl-2-[2-(2-Pyridyl)Ethoxy]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl803

b:49.7
occ:1.00
 CL B:4Y1803 0.0 49.7 1.0
C B:4Y1803 1.7 43.5 1.0
N B:4Y1803 2.6 41.2 1.0
C4 B:4Y1803 2.7 40.1 1.0
C5 B:4Y1803 3.1 39.8 1.0
OE1 B:GLN716 3.3 58.7 1.0
O B:HOH904 3.5 35.5 1.0
O B:HOH947 3.6 35.8 1.0
CG1 B:VAL668 3.6 40.9 1.0
CD1 B:ILE682 3.8 43.1 1.0
C1 B:4Y1803 3.8 39.1 1.0
NE2 B:GLN716 3.9 53.7 1.0
C3 B:4Y1803 4.0 37.4 1.0
CD B:GLN716 4.0 62.1 1.0
CE2 B:PHE719 4.1 39.0 1.0
CD2 B:PHE719 4.2 37.1 1.0
N2 B:4Y1803 4.4 37.2 1.0
OG B:SER667 4.7 52.5 1.0
CE1 B:TYR720 4.8 42.7 1.0
CZ B:PHE719 4.9 36.6 1.0
O B:4Y1803 4.9 41.2 1.0
C14 B:4Y1803 4.9 41.9 1.0
CG2 B:ILE682 5.0 35.2 1.0
CG1 B:ILE682 5.0 34.8 1.0

Reference:

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
Page generated: Fri Jul 26 05:53:36 2024

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