Fluorine in PDB 7f0i: Phosphodiesterase-9A in Complex with Inhibitor 4B

All present enzymatic activity of Phosphodiesterase-9A in Complex with Inhibitor 4B:
3.1.4.35;

The structure of Phosphodiesterase-9A in Complex with Inhibitor 4B, PDB code: 7f0i was solved by Y.Wu, Y.Y.Huang, H.B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.53 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.467, 103.467, 268.921, 90, 90, 90
R / Rfree (%)	27.1 / 33.4

The structure of Phosphodiesterase-9A in Complex with Inhibitor 4B also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Phosphodiesterase-9A in Complex with Inhibitor 4B (pdb code 7f0i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Phosphodiesterase-9A in Complex with Inhibitor 4B, PDB code: 7f0i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Phosphodiesterase-9A in Complex with Inhibitor 4B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Phosphodiesterase-9A in Complex with Inhibitor 4B within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:39.3 occ:1.00 F A:06A603 0.0 39.3 1.0 C16 A:06A603 1.4 39.9 1.0 C17 A:06A603 2.4 35.4 1.0 C15 A:06A603 2.4 38.9 1.0 C13 A:06A603 3.2 43.5 1.0 CB A:MET365 3.7 21.7 1.0 O A:MET365 4.1 33.7 1.0 C12 A:06A603 4.2 35.0 1.0 CG A:MET365 4.6 23.0 1.0 C A:MET365 4.6 28.7 1.0 C14 A:06A603 4.6 40.0 1.0 CE A:MET365 4.8 22.9 1.0 CA A:MET365 4.8 26.2 1.0

Fluorine binding site 2 out of 2 in the Phosphodiesterase-9A in Complex with Inhibitor 4B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Phosphodiesterase-9A in Complex with Inhibitor 4B within 5.0Å range: probe atom residue distance (Å) B Occ B:F603 b:45.7 occ:1.00 F B:06A603 0.0 45.7 1.0 C16 B:06A603 1.4 44.4 1.0 C15 B:06A603 2.5 32.2 1.0 C17 B:06A603 2.5 43.4 1.0 C13 B:06A603 3.0 34.1 1.0 C12 B:06A603 3.4 32.8 1.0 O B:HOH735 3.6 28.4 1.0 CZ B:PHE441 4.3 37.5 1.0 CB B:MET365 4.3 23.7 1.0 C14 B:06A603 4.5 30.4 1.0 O B:HOH743 4.6 19.9 1.0 ND2 B:ASN300 4.6 25.3 1.0 C7 B:06A603 4.7 26.7 1.0 N5 B:06A603 4.7 30.8 1.0 CE1 B:PHE441 4.9 33.8 1.0

Y.Wu, Q.Wang, M.Y.Jiang, Y.Y.Huang, Z.Zhu, C.Han, Y.J.Tian, B.Zhang, H.B.Luo. Discovery of Potent Phosphodiesterase-9 Inhibitors For the Treatment of Hepatic Fibrosis J.Med.Chem. V. 64 9537 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00862