Zinc in PDB 5xuj: Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine

All present enzymatic activity of Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine:
3.1.4.17; 3.1.4.35;

The structure of Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine, PDB code: 5xuj was solved by Y.Amano, K.Honbou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.80 / 2.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.339, 81.299, 157.597, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 28

The structure of Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Zinc atom in the Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine (pdb code 5xuj). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine, PDB code: 5xuj:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn801 b:43.3 occ:1.00 NE2 A:HIS563 1.8 45.3 1.0 NE2 A:HIS529 2.2 28.7 1.0 O A:HOH931 2.2 34.7 1.0 O A:HOH908 2.2 42.6 1.0 OD1 A:ASP674 2.2 33.8 1.0 OD2 A:ASP564 2.2 46.7 1.0 CE1 A:HIS563 2.6 43.9 1.0 CE1 A:HIS529 2.9 31.8 1.0 CD2 A:HIS563 3.0 40.6 1.0 CG A:ASP674 3.1 35.3 1.0 CG A:ASP564 3.2 42.5 1.0 CD2 A:HIS529 3.3 31.2 1.0 OD2 A:ASP674 3.3 33.9 1.0 O A:HOH925 3.4 25.3 1.0 OD1 A:ASP564 3.7 48.1 1.0 O A:HOH927 3.7 28.1 1.0 ND1 A:HIS563 3.8 37.7 1.0 O A:HOH902 3.8 47.7 1.0 MG A:MG802 3.8 27.6 1.0 CG A:HIS563 4.0 37.0 1.0 ND1 A:HIS529 4.1 32.0 1.0 CG A:HIS529 4.3 29.1 1.0 CD2 A:HIS525 4.3 50.8 1.0 CB A:ASP564 4.4 42.1 1.0 CB A:ASP674 4.5 32.3 1.0 NE2 A:HIS525 4.8 48.8 1.0 CA A:ASP674 4.8 31.3 1.0 O A:ASP674 4.9 32.2 1.0 CG2 A:VAL533 4.9 30.0 1.0 O A:HOH906 4.9 33.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:38.5 occ:1.00 NE2 B:HIS563 2.0 36.2 1.0 O B:HOH906 2.1 26.5 1.0 OD2 B:ASP564 2.1 28.9 1.0 OD1 B:ASP674 2.2 49.0 1.0 NE2 B:HIS529 2.2 27.2 1.0 O B:HOH941 2.4 20.0 1.0 CD2 B:HIS563 3.0 32.0 1.0 CG B:ASP674 3.0 46.1 1.0 CE1 B:HIS563 3.0 33.6 1.0 CG B:ASP564 3.0 30.4 1.0 CE1 B:HIS529 3.1 28.2 1.0 OD2 B:ASP674 3.2 49.6 1.0 CD2 B:HIS529 3.3 28.0 1.0 OD1 B:ASP564 3.4 26.7 1.0 O B:HOH927 3.6 32.6 1.0 MG B:MG802 3.6 34.3 1.0 O B:HOH939 3.9 47.1 1.0 CG B:HIS563 4.1 31.6 1.0 ND1 B:HIS563 4.1 28.7 1.0 O B:HOH913 4.1 27.3 1.0 CD2 B:HIS525 4.2 38.8 1.0 ND1 B:HIS529 4.3 28.9 1.0 CB B:ASP564 4.3 31.4 1.0 CB B:ASP674 4.4 41.4 1.0 CG B:HIS529 4.4 26.6 1.0 O B:HOH901 4.6 32.1 1.0 NE2 B:HIS525 4.7 41.5 1.0 CG2 B:VAL533 4.8 26.2 1.0 CA B:ASP674 4.9 35.3 1.0 O B:HOH933 4.9 23.0 1.0 O B:HOH923 4.9 51.9 1.0 O B:ASP674 4.9 34.5 1.0

A.Chino, R.Seo, Y.Amano, I.Namatame, W.Hamaguchi, K.Honbou, T.Mihara, M.Yamazaki, M.Tomishima, N.Masuda. Fragment-Based Discovery of Pyrimido[1,2-B]Indazole PDE10A Inhibitors. Chem. Pharm. Bull. V. 66 286 2018.
ISSN: ISSN 1347-5223
PubMed: 29491261
DOI: 10.1248/CPB.C17-00836