Fluorine in PDB 7f2l: Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A

All present enzymatic activity of Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A:
3.1.4.53;

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A, PDB code: 7f2l was solved by Y.-Y.Huang, X.He, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.52 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.962, 80.559, 163.544, 90, 90, 90
R / Rfree (%)	20.8 / 25.1

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A (pdb code 7f2l). 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 PDE4D Catalytic Domain Complexed with Compound 18A, PDB code: 7f2l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A


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 PDE4D Catalytic Domain Complexed with Compound 18A within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:37.6 occ:1.00 F44 A:1AS603 0.0 37.6 1.0 C41 A:1AS603 1.3 31.1 1.0 C42 A:1AS603 2.4 28.0 1.0 C40 A:1AS603 2.4 30.9 1.0 O A:GLY371 2.8 16.2 1.0 C A:GLY371 2.9 18.2 1.0 CA A:GLY371 3.4 15.3 1.0 CD1 A:TYR375 3.4 27.8 1.0 N A:PHE372 3.5 13.2 1.0 C43 A:1AS603 3.6 28.0 1.0 C39 A:1AS603 3.6 33.1 1.0 CB A:TYR375 3.9 20.2 1.0 CA A:PHE372 3.9 16.0 1.0 CG A:TYR375 3.9 25.4 1.0 C38 A:1AS603 4.1 27.7 1.0 CE1 A:TYR375 4.3 31.3 1.0 N A:GLY371 4.7 15.0 1.0 C A:PHE372 4.9 15.9 1.0 N A:TYR375 4.9 16.4 1.0 CB A:PHE372 4.9 15.0 1.0 O A:SER368 5.0 18.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 18A


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 PDE4D Catalytic Domain Complexed with Compound 18A within 5.0Å range: probe atom residue distance (Å) B Occ B:F603 b:34.2 occ:1.00 F44 B:1AS603 0.0 34.2 1.0 C41 B:1AS603 1.3 32.4 1.0 C42 B:1AS603 2.3 30.0 1.0 C40 B:1AS603 2.3 30.4 1.0 C B:GLY371 2.9 23.1 1.0 O B:GLY371 3.0 28.4 1.0 CD2 B:TYR375 3.3 39.8 1.0 N B:PHE372 3.4 22.0 1.0 CA B:GLY371 3.4 20.1 1.0 C39 B:1AS603 3.6 30.1 1.0 C43 B:1AS603 3.6 32.0 1.0 CB B:TYR375 3.8 32.1 1.0 CA B:PHE372 3.9 21.8 1.0 CG B:TYR375 4.0 35.5 1.0 C38 B:1AS603 4.1 29.1 1.0 CE2 B:TYR375 4.3 42.4 1.0 N B:GLY371 4.7 22.1 1.0 CB B:PHE372 4.9 22.2 1.0 N B:TYR375 4.9 29.5 1.0 C B:PHE372 4.9 24.2 1.0 O B:SER368 4.9 22.2 1.0 CA B:TYR375 5.0 28.3 1.0

Y.Y.Huang, J.Deng, Y.J.Tian, J.Liang, X.Xie, Y.Huang, J.Zhu, Z.Zhu, Q.Zhou, X.He, H.B.Luo. Mangostanin Derivatives As Novel and Orally Active Phosphodiesterase 4 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem. V. 64 13736 2021.
ISSN: ISSN 0022-2623
PubMed: 34520193
DOI: 10.1021/ACS.JMEDCHEM.1C01085