Chlorine in PDB 6zqz: [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors

All present enzymatic activity of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors:
3.1.4.17;

The structure of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors, PDB code: 6zqz was solved by G.Tresadern, P.M.Leonard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.07 / 1.88
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.960, 73.460, 92.230, 109.16, 91.37, 91.26
R / Rfree (%)	19.6 / 24.4

The structure of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors also contains other interesting chemical elements:

Fluorine	(F)	8 atoms
Magnesium	(Mg)	5 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors (pdb code 6zqz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors, PDB code: 6zqz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:22.3 occ:1.00 CL1 A:QOQ1003 0.0 22.3 1.0 C12 A:QOQ1003 1.8 17.8 1.0 N11 A:QOQ1003 2.7 16.6 1.0 C13 A:QOQ1003 2.8 17.2 1.0 OH A:TYR827 3.1 14.9 1.0 C21 A:QOQ1003 3.6 16.1 1.0 O A:HOH1193 3.7 19.6 1.0 N20 A:QOQ1003 3.7 16.0 1.0 SD A:MET847 3.8 22.6 1.0 OE1 A:GLN859 3.9 19.0 1.0 C10 A:QOQ1003 4.0 17.1 1.0 CZ A:TYR827 4.0 13.7 1.0 C8 A:QOQ1003 4.1 16.8 1.0 CE2 A:PHE830 4.1 15.1 1.0 CE A:MET847 4.2 23.0 1.0 CE2 A:TYR827 4.3 13.8 1.0 CB A:PHE862 4.4 18.1 1.0 CB A:MET847 4.4 20.4 1.0 O A:LEU858 4.4 16.8 1.0 C9 A:QOQ1003 4.5 16.4 1.0 CB A:LEU858 4.7 18.4 1.0 CG A:PHE862 4.7 18.6 1.0 CD1 A:PHE862 4.8 19.3 1.0 CG A:MET847 4.8 20.6 1.0 CD2 A:PHE830 4.8 14.9 1.0 C A:LEU858 4.9 17.6 1.0 N22 A:QOQ1003 4.9 15.9 1.0 CE1 A:TYR827 5.0 13.6 1.0

Chlorine binding site 2 out of 4 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1003 b:26.3 occ:1.00 CL1 B:QOQ1003 0.0 26.3 1.0 C12 B:QOQ1003 1.8 20.9 1.0 N11 B:QOQ1003 2.7 19.5 1.0 C13 B:QOQ1003 2.7 19.9 1.0 OH B:TYR827 3.1 20.1 1.0 C21 B:QOQ1003 3.6 21.5 1.0 N20 B:QOQ1003 3.7 22.0 1.0 SD B:MET847 3.9 22.7 1.0 CZ B:TYR827 3.9 17.9 1.0 O B:HOH1203 3.9 28.1 1.0 C10 B:QOQ1003 4.0 19.4 1.0 C8 B:QOQ1003 4.1 19.4 1.0 CE2 B:PHE830 4.1 15.9 1.0 CE2 B:TYR827 4.1 18.8 1.0 OE1 B:GLN859 4.2 27.0 1.0 O B:LEU858 4.3 21.1 1.0 CB B:PHE862 4.3 21.3 1.0 C9 B:QOQ1003 4.5 19.5 1.0 CB B:LEU858 4.5 21.1 1.0 C B:LEU858 4.6 21.4 1.0 CG B:PHE862 4.7 21.1 1.0 CD1 B:PHE862 4.7 21.5 1.0 CD2 B:PHE830 4.9 15.9 1.0 CE B:MET847 4.9 23.9 1.0 N22 B:QOQ1003 4.9 22.4 1.0 CZ B:PHE830 5.0 16.0 1.0 CB B:MET847 5.0 22.5 1.0 CE1 B:TYR827 5.0 18.0 1.0 CG B:MET847 5.0 22.2 1.0

Chlorine binding site 3 out of 4 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1003 b:25.0 occ:1.00 CL1 C:QOQ1003 0.0 25.0 1.0 C12 C:QOQ1003 1.8 22.2 1.0 N11 C:QOQ1003 2.7 20.8 1.0 C13 C:QOQ1003 2.7 21.5 1.0 OH C:TYR827 3.2 19.2 1.0 C21 C:QOQ1003 3.6 23.0 1.0 N20 C:QOQ1003 3.7 22.6 1.0 O C:HOH1158 3.8 17.7 1.0 CE2 C:PHE830 3.9 19.0 1.0 CZ C:TYR827 3.9 18.4 1.0 C10 C:QOQ1003 4.0 21.1 1.0 SD C:MET847 4.0 27.9 1.0 OE1 C:GLN859 4.0 24.2 1.0 C8 C:QOQ1003 4.0 21.1 1.0 CE2 C:TYR827 4.2 18.6 1.0 O C:LEU858 4.3 20.9 1.0 CB C:PHE862 4.3 19.4 1.0 CE C:MET847 4.5 26.8 1.0 C9 C:QOQ1003 4.5 20.7 1.0 CD1 C:PHE862 4.6 19.5 1.0 CG C:PHE862 4.6 19.6 1.0 CB C:LEU858 4.7 22.8 1.0 CD2 C:PHE830 4.7 19.0 1.0 C C:LEU858 4.7 22.9 1.0 CZ C:PHE830 4.8 18.7 1.0 CB C:MET847 4.8 28.6 1.0 N22 C:QOQ1003 5.0 22.2 1.0 CE1 C:TYR827 5.0 17.9 1.0

Chlorine binding site 4 out of 4 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1003 b:26.6 occ:1.00 CL1 D:QOQ1003 0.0 26.6 1.0 C12 D:QOQ1003 1.8 22.8 1.0 N11 D:QOQ1003 2.7 22.3 1.0 C13 D:QOQ1003 2.8 22.7 1.0 OH D:TYR827 3.2 16.8 1.0 O D:HOH1224 3.6 16.2 1.0 C21 D:QOQ1003 3.6 21.9 1.0 SD D:MET847 3.8 22.0 1.0 N20 D:QOQ1003 3.9 21.5 1.0 OE1 D:GLN859 3.9 27.7 1.0 C10 D:QOQ1003 4.0 21.6 1.0 C8 D:QOQ1003 4.1 21.4 1.0 CZ D:TYR827 4.1 16.4 1.0 CB D:PHE862 4.2 19.7 1.0 O D:LEU858 4.2 18.1 1.0 CE2 D:PHE830 4.3 17.0 1.0 CE D:MET847 4.4 23.5 1.0 CE2 D:TYR827 4.5 16.8 1.0 CB D:LEU858 4.5 19.9 1.0 CG D:PHE862 4.5 19.8 1.0 C9 D:QOQ1003 4.5 21.5 1.0 C D:LEU858 4.6 19.7 1.0 CD1 D:PHE862 4.6 19.9 1.0 CB D:MET847 4.7 21.7 1.0 CG D:MET847 4.8 21.9 1.0 N22 D:QOQ1003 4.9 21.7 1.0

G.Tresadern, I.Velter, A.A.Trabanco, F.Van Den Keybus, G.J.Macdonald, M.V.F.Somers, G.Vanhoof, P.M.Leonard, M.B.A.C.Lamers, Y.E.M.Van Roosbroeck, P.J.J.A.Buijnsters. [1,2,4]Triazolo[1,5- A ]Pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration. J.Med.Chem. V. 63 12887 2020.
ISSN: ISSN 0022-2623
PubMed: 33105987
DOI: 10.1021/ACS.JMEDCHEM.0C01272