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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 5xuj:

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
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of PDE10A in Complex with 7-(4-Chlorophenyl)-2- Methylpyrazolo[1,5-A]Pyrimidine, PDB code: 5xuj:

Chlorine binding site 1 out of 1 in 5xuj

Go back to Chlorine Binding Sites List in 5xuj
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl803

b:99.2
occ:1.00
 CL A:8G6803 0.0 99.2 1.0
C16 A:8G6803 1.7 78.4 1.0
C15 A:8G6803 2.7 82.2 1.0
C14 A:8G6803 2.7 75.5 1.0
CB A:LEU635 3.7 41.0 1.0
C11 A:8G6803 3.9 74.3 1.0
C10 A:8G6803 4.0 73.8 1.0
CD2 A:LEU635 4.1 43.1 1.0
C5 A:8G6803 4.4 74.0 1.0
O A:HOH927 4.5 28.1 1.0
CG A:LEU635 4.5 43.6 1.0
N A:LEU635 4.8 43.7 1.0
CA A:LEU635 4.9 41.9 1.0

Reference:

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
Page generated: Sat Dec 12 12:39:40 2020

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