Fluorine in PDB 2fpv: Dual Binding Mode of A Novel Series of Dhodh Inhibitors

All present enzymatic activity of Dual Binding Mode of A Novel Series of Dhodh Inhibitors:
1.3.3.1;

The structure of Dual Binding Mode of A Novel Series of Dhodh Inhibitors, PDB code: 2fpv was solved by R.Baumgartner, J.Leban, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.40 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.751, 90.751, 122.775, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors (pdb code 2fpv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors, PDB code: 2fpv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dual Binding Mode of A Novel Series of Dhodh Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:19.0 occ:0.50 F19 A:ILC405 0.0 19.0 0.5 F19 A:ILC405 0.3 18.5 0.5 C18 A:ILC405 1.2 17.2 0.5 C18 A:ILC405 1.3 17.6 0.5 C16 A:ILC405 2.2 16.8 0.5 C20 A:ILC405 2.4 17.5 0.5 C20 A:ILC405 2.4 17.2 0.5 C16 A:ILC405 2.4 17.1 0.5 N17 A:ILC405 2.6 18.3 0.5 N17 A:ILC405 2.9 18.0 0.5 O23 A:ILC405 3.0 24.4 0.5 C21 A:ILC405 3.2 24.0 0.5 CG A:LEU359 3.3 14.0 1.0 CD2 A:LEU359 3.6 13.3 1.0 C14 A:ILC405 3.6 18.0 0.5 CE1 A:PHE98 3.6 13.8 1.0 CA A:THR360 3.6 12.9 1.0 O29 A:ILC405 3.7 31.2 0.5 O A:LEU359 3.7 12.3 1.0 C A:LEU359 3.7 12.6 1.0 N A:THR360 3.7 12.3 1.0 C10 A:ILC405 3.7 18.4 0.5 C10 A:ILC405 3.7 18.6 0.5 C14 A:ILC405 3.8 18.0 0.5 CG2 A:THR360 3.9 12.7 1.0 C21 A:ILC405 4.0 23.3 0.5 CB A:LEU359 4.0 11.3 1.0 C13 A:ILC405 4.1 17.0 0.5 CD1 A:PHE98 4.2 14.2 1.0 CB A:THR360 4.2 13.0 1.0 C13 A:ILC405 4.3 17.4 0.5 C22 A:ILC405 4.4 23.6 0.5 CB A:ALA59 4.4 13.7 1.0 CZ A:PHE98 4.5 14.3 1.0 CA A:LEU359 4.5 12.9 1.0 CD1 A:LEU359 4.5 13.6 1.0 O23 A:ILC405 4.7 23.5 0.5 C28 A:ILC405 4.7 27.2 0.5 CE2 A:TYR356 4.9 11.7 1.0 C A:THR360 4.9 13.8 1.0 C22 A:ILC405 4.9 23.4 0.5 C9 A:ILC405 4.9 19.2 0.5 C9 A:ILC405 4.9 18.9 0.5

Fluorine binding site 2 out of 2 in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Dual Binding Mode of A Novel Series of Dhodh Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:18.5 occ:0.50 F19 A:ILC405 0.0 18.5 0.5 F19 A:ILC405 0.3 19.0 0.5 C18 A:ILC405 1.3 17.2 0.5 C18 A:ILC405 1.5 17.6 0.5 C20 A:ILC405 2.4 17.2 0.5 C20 A:ILC405 2.4 17.5 0.5 C16 A:ILC405 2.4 16.8 0.5 C16 A:ILC405 2.7 17.1 0.5 N17 A:ILC405 2.9 18.3 0.5 O23 A:ILC405 3.1 24.4 0.5 N17 A:ILC405 3.1 18.0 0.5 CG A:LEU359 3.2 14.0 1.0 CE1 A:PHE98 3.3 13.8 1.0 CD2 A:LEU359 3.3 13.3 1.0 C21 A:ILC405 3.4 24.0 0.5 C10 A:ILC405 3.7 18.4 0.5 O29 A:ILC405 3.7 31.2 0.5 C14 A:ILC405 3.8 18.0 0.5 C10 A:ILC405 3.8 18.6 0.5 C A:LEU359 3.8 12.6 1.0 O A:LEU359 3.8 12.3 1.0 N A:THR360 3.9 12.3 1.0 CD1 A:PHE98 3.9 14.2 1.0 CB A:LEU359 3.9 11.3 1.0 CA A:THR360 3.9 12.9 1.0 C14 A:ILC405 4.0 18.0 0.5 CG2 A:THR360 4.0 12.7 1.0 CZ A:PHE98 4.2 14.3 1.0 C21 A:ILC405 4.3 23.3 0.5 C13 A:ILC405 4.3 17.0 0.5 CB A:ALA59 4.4 13.7 1.0 C13 A:ILC405 4.4 17.4 0.5 CD1 A:LEU359 4.4 13.6 1.0 CB A:THR360 4.5 13.0 1.0 CA A:LEU359 4.5 12.9 1.0 C22 A:ILC405 4.5 23.6 0.5 CE2 A:TYR356 4.8 11.7 1.0 C28 A:ILC405 4.9 27.2 0.5 C9 A:ILC405 4.9 18.9 0.5 C9 A:ILC405 4.9 19.2 0.5 O23 A:ILC405 5.0 23.5 0.5

R.Baumgartner, M.Walloschek, M.Kralik, A.Gotschlich, S.Tasler, J.Mies, J.Leban. Dual Binding Mode of A Novel Series of Dhodh Inhibitors. J.Med.Chem. V. 49 1239 2006.
ISSN: ISSN 0022-2623
PubMed: 16480261
DOI: 10.1021/JM0506975