Fluorine in PDB 3g3n: PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One

All present enzymatic activity of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One:
3.1.4.17;

The structure of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One, PDB code: 3g3n was solved by T.Castano, H.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.447, 115.447, 64.389, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 24.5

The structure of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One (pdb code 3g3n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One, PDB code: 3g3n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F3 b:40.4 occ:1.00 F16 A:TC83 0.0 40.4 1.0 C15 A:TC83 1.3 38.2 1.0 C17 A:TC83 2.4 36.1 1.0 C14 A:TC83 2.4 37.8 1.0 N13 A:TC83 2.8 38.9 1.0 CZ A:PHE384 3.2 25.3 1.0 C3 A:TC83 3.4 40.4 1.0 C11 A:TC83 3.5 39.5 1.0 CE1 A:PHE384 3.6 25.1 1.0 C18 A:TC83 3.6 34.2 1.0 C20 A:TC83 3.6 35.9 1.0 O12 A:TC83 3.7 42.4 1.0 S2 A:TC83 3.7 42.5 1.0 C19 A:TC83 4.1 34.4 1.0 N4 A:TC83 4.3 41.0 1.0 C10 A:TC83 4.4 40.6 1.0 CE2 A:PHE384 4.5 25.2 1.0 F21 A:TC83 4.8 36.6 1.0 C5 A:TC83 4.8 40.1 1.0 CD1 A:PHE384 5.0 23.3 1.0

Fluorine binding site 2 out of 2 in the PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F3 b:36.6 occ:1.00 F21 A:TC83 0.0 36.6 1.0 C20 A:TC83 1.3 35.9 1.0 C19 A:TC83 2.4 34.4 1.0 C14 A:TC83 2.4 37.8 1.0 N13 A:TC83 2.8 38.9 1.0 CE1 A:PHE416 3.2 27.0 1.0 CD1 A:ILE323 3.4 17.2 1.0 C11 A:TC83 3.4 39.5 1.0 CG1 A:ILE323 3.4 21.3 1.0 CG2 A:ILE363 3.4 22.9 1.0 C3 A:TC83 3.5 40.4 1.0 O12 A:TC83 3.6 42.4 1.0 C18 A:TC83 3.6 34.2 1.0 C15 A:TC83 3.6 38.2 1.0 CZ A:PHE416 3.7 26.5 1.0 S2 A:TC83 3.9 42.5 1.0 CB A:ILE323 4.1 24.9 1.0 C17 A:TC83 4.1 36.1 1.0 CD1 A:PHE416 4.2 27.2 1.0 CB A:ILE363 4.4 23.7 1.0 C10 A:TC83 4.4 40.6 1.0 N4 A:TC83 4.4 41.0 1.0 CD1 A:LEU420 4.7 21.0 1.0 F16 A:TC83 4.8 40.4 1.0 CG2 A:ILE323 4.8 22.1 1.0 C5 A:TC83 4.8 40.1 1.0 CD1 A:ILE363 4.9 18.6 1.0 CE2 A:PHE416 5.0 26.3 1.0

T.Castano, H.Wang, N.E.Campillo, S.Ballester, C.Gonzalez-Garcia, J.Hernandez, C.Perez, J.Cuenca, A.Perez-Castillo, A.Martinez, O.Huertas, J.L.Gelpi, F.J.Luque, H.Ke, C.Gil. Synthesis, Structural Analysis, and Biological Evaluation of Thioxoquinazoline Derivatives As Phosphodiesterase 7 Inhibitors Chemmedchem V. 4 866 2009.
ISSN: ISSN 1860-7179
PubMed: 19350606
DOI: 10.1002/CMDC.200900043