Fluorine in PDB 6zqz: [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Enzymatic activity of [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;
3.1.4.17;
Protein crystallography data
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 |
Other elements in 6zqz:
The structure of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors also contains other interesting chemical elements:
| Magnesium | (Mg) | 5 atoms |
| Zinc | (Zn) | 4 atoms |
| Chlorine | (Cl) | 4 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine 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 Fluorine atom.
In total 8 binding sites of Fluorine where determined in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors, PDB code: 6zqz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;
In total 8 binding sites of Fluorine where determined in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors, PDB code: 6zqz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;
Fluorine binding site 1 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 1 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 2 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 2 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 3 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 3 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 4 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 4 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 4 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 5 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 5 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 5 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 6 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 6 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 6 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 7 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 7 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 7 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Fluorine binding site 8 out of 8 in 6zqz
Go back to
Fluorine Binding Sites List in 6zqz
Fluorine binding site 8 out
of 8 in the [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 8 of [1,2,4]Triazolo[1,5-A]Pyrimidine Phosphodiesterase 2 Inhibitors within 5.0Å range:
|
Reference:
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
Page generated: Sun Dec 13 13:46:34 2020
ISSN: ISSN 0022-2623
PubMed: 33105987
DOI: 10.1021/ACS.JMEDCHEM.0C01272
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