Fluorine in PDB 7cwg: Crystal Structure of PDE8A Catalytic Domain in Complex with 3A

All present enzymatic activity of Crystal Structure of PDE8A Catalytic Domain in Complex with 3A:
3.1.4.53;

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 3A, PDB code: 7cwg was solved by Y.Huang, X.-N.Wu, Q.Zhou, Y.Wu, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.35 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	75.797, 131.832, 101.335, 90, 90, 90
R / Rfree (%)	27.5 / 31.7

The structure of Crystal Structure of PDE8A Catalytic Domain in Complex with 3A also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of PDE8A Catalytic Domain in Complex with 3A (pdb code 7cwg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of PDE8A Catalytic Domain in Complex with 3A, PDB code: 7cwg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PDE8A Catalytic Domain in Complex with 3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:43.9 occ:1.00 F22 A:GJU903 0.0 43.9 1.0 C21 A:GJU903 1.4 41.1 1.0 F23 A:GJU903 2.2 41.7 1.0 C20 A:GJU903 2.4 39.7 1.0 O19 A:GJU903 2.6 37.8 1.0 O A:HOH1028 3.6 26.9 1.0 C17 A:GJU903 3.6 36.9 1.0 NZ A:LYS723 3.9 31.8 1.0 ND1 A:HIS673 4.2 45.3 1.0 C18 A:GJU903 4.4 36.5 1.0 CG1 A:VAL727 4.4 28.9 1.0 C16 A:GJU903 4.4 37.0 1.0 CG2 A:VAL727 4.6 28.7 1.0 CE A:MET789 4.7 37.1 1.0 CG A:HIS673 4.8 45.3 1.0 CE1 A:HIS673 4.9 45.3 1.0 CB A:HIS673 4.9 45.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of PDE8A Catalytic Domain in Complex with 3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PDE8A Catalytic Domain in Complex with 3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:41.7 occ:1.00 F23 A:GJU903 0.0 41.7 1.0 C21 A:GJU903 1.4 41.1 1.0 F22 A:GJU903 2.2 43.9 1.0 C20 A:GJU903 2.4 39.7 1.0 O19 A:GJU903 2.8 37.8 1.0 CE A:MET789 3.2 37.1 1.0 CG2 A:VAL727 3.7 28.7 1.0 CB A:PHE785 3.8 48.2 1.0 ND1 A:HIS673 3.9 45.3 1.0 CE1 A:HIS673 4.0 45.3 1.0 C17 A:GJU903 4.1 36.9 1.0 CG1 A:VAL727 4.2 28.9 1.0 CG A:PHE785 4.4 49.5 1.0 CB A:VAL727 4.4 28.7 1.0 CD2 A:PHE785 4.5 50.2 1.0 CD1 A:ILE786 4.6 41.1 1.0 SD A:MET789 4.7 37.0 1.0 CG A:HIS673 4.8 45.3 1.0 C18 A:GJU903 4.8 36.5 1.0 NE2 A:HIS673 4.9 45.2 1.0 C A:PHE785 4.9 46.3 1.0 CA A:PHE785 4.9 47.0 1.0

Y.Huang, X.-N.Wu, Q.Zhou, Y.Wu, H.-B.Luo. Discovery of Highly Selective and Orally Bioavailable Phosphodiesterase-8A Inhibitors. Structure-Activity Relationship, Crystal Structures, and in Vivo Studies To Be Published.