Fluorine in PDB 2fpy: 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: 2fpy 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)	17.22 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.295, 90.295, 122.695, 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 2fpy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors, PDB code: 2fpy:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 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:F407 b:36.5 occ:1.00 F5 A:ILF407 0.0 36.5 1.0 C4 A:ILF407 1.4 34.9 1.0 F7 A:ILF407 2.2 35.5 1.0 F6 A:ILF407 2.2 36.9 1.0 O3 A:ILF407 2.3 32.6 1.0 C2 A:ILF407 2.8 26.9 1.0 CD2 A:PHE62 3.1 34.4 1.0 C1 A:ILF407 3.1 25.8 1.0 CE2 A:PHE62 3.5 35.7 1.0 O A:LEU67 3.7 29.3 1.0 C8 A:ILF407 4.0 23.6 1.0 CG A:PHE62 4.2 31.4 1.0 C12 A:ILF407 4.4 24.9 1.0 CB A:PHE62 4.6 26.8 1.0 OH A:TYR38 4.7 27.5 1.0 C A:LEU67 4.7 31.0 1.0 CZ A:PHE62 4.8 34.2 1.0 CB A:LEU67 4.9 32.9 1.0

Fluorine binding site 2 out of 5 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:F407 b:36.9 occ:1.00 F6 A:ILF407 0.0 36.9 1.0 C4 A:ILF407 1.4 34.9 1.0 F7 A:ILF407 2.2 35.5 1.0 F5 A:ILF407 2.2 36.5 1.0 O3 A:ILF407 2.3 32.6 1.0 C2 A:ILF407 2.8 26.9 1.0 C8 A:ILF407 3.1 23.6 1.0 C1 A:ILF407 3.9 25.8 1.0 CD2 A:LEU42 4.0 33.1 1.0 CD2 A:PHE62 4.0 34.4 1.0 CD2 A:LEU46 4.1 37.3 1.0 CE2 A:PHE62 4.1 35.7 1.0 C9 A:ILF407 4.3 21.5 1.0 C12 A:ILF407 4.9 24.9 1.0 CD1 A:LEU42 4.9 33.0 1.0 CG A:LEU42 4.9 31.5 1.0 CG A:PHE62 4.9 31.4 1.0

Fluorine binding site 3 out of 5 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 3 of Dual Binding Mode of A Novel Series of Dhodh Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:35.5 occ:1.00 F7 A:ILF407 0.0 35.5 1.0 C4 A:ILF407 1.4 34.9 1.0 F5 A:ILF407 2.2 36.5 1.0 F6 A:ILF407 2.2 36.9 1.0 O3 A:ILF407 2.3 32.6 1.0 CD1 A:LEU42 3.4 33.0 1.0 C2 A:ILF407 3.5 26.9 1.0 CD2 A:LEU42 3.6 33.1 1.0 OH A:TYR38 3.7 27.5 1.0 CG A:LEU42 4.0 31.5 1.0 CE2 A:TYR38 4.1 27.1 1.0 CZ A:TYR38 4.2 27.8 1.0 C8 A:ILF407 4.4 23.6 1.0 C1 A:ILF407 4.5 25.8 1.0 CE2 A:PHE62 5.0 35.7 1.0 CD2 A:PHE62 5.0 34.4 1.0

Fluorine binding site 4 out of 5 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 4 of Dual Binding Mode of A Novel Series of Dhodh Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:17.2 occ:1.00 F15 A:ILF407 0.0 17.2 1.0 C14 A:ILF407 1.3 18.0 1.0 C13 A:ILF407 2.4 19.0 1.0 C16 A:ILF407 2.5 19.6 1.0 N17 A:ILF407 2.9 19.9 1.0 O23 A:ILF407 3.1 22.1 1.0 C21 A:ILF407 3.3 21.8 1.0 CG A:LEU359 3.3 18.1 1.0 CA A:THR360 3.5 17.5 1.0 CD2 A:LEU359 3.6 17.2 1.0 N A:THR360 3.6 16.5 1.0 O A:LEU359 3.6 15.2 1.0 C A:LEU359 3.6 16.5 1.0 CE1 A:PHE98 3.7 17.5 1.0 C10 A:ILF407 3.7 21.1 1.0 C18 A:ILF407 3.8 20.2 1.0 CG2 A:THR360 3.8 14.9 1.0 CB A:LEU359 4.0 16.5 1.0 CB A:THR360 4.1 17.9 1.0 C20 A:ILF407 4.2 19.7 1.0 CD1 A:PHE98 4.3 17.5 1.0 C22 A:ILF407 4.4 21.6 1.0 CD1 A:LEU359 4.4 15.7 1.0 CB A:ALA59 4.5 17.2 1.0 CA A:LEU359 4.5 16.6 1.0 CZ A:PHE98 4.6 17.9 1.0 C A:THR360 4.7 18.7 1.0 F19 A:ILF407 4.9 20.5 1.0 CE2 A:TYR356 4.9 12.9 1.0 C9 A:ILF407 4.9 21.5 1.0 CE A:MET43 5.0 22.8 1.0 C24 A:ILF407 5.0 22.3 1.0

Fluorine binding site 5 out of 5 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 5 of Dual Binding Mode of A Novel Series of Dhodh Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:20.5 occ:1.00 F19 A:ILF407 0.0 20.5 1.0 C18 A:ILF407 1.3 20.2 1.0 C20 A:ILF407 2.4 19.7 1.0 C16 A:ILF407 2.4 19.6 1.0 N17 A:ILF407 2.8 19.9 1.0 CB A:ALA55 3.3 21.9 1.0 O A:ALA55 3.4 19.3 1.0 O29 A:ILF407 3.5 22.8 1.0 CD2 A:LEU46 3.7 37.3 1.0 C10 A:ILF407 3.7 21.1 1.0 C A:ALA55 3.7 19.9 1.0 C14 A:ILF407 3.7 18.0 1.0 C21 A:ILF407 3.8 21.8 1.0 CA A:ALA55 3.9 20.5 1.0 C13 A:ILF407 4.2 19.0 1.0 CE A:MET43 4.3 22.8 1.0 O23 A:ILF407 4.3 22.1 1.0 CG A:LEU46 4.3 36.4 1.0 CB A:ALA59 4.5 17.2 1.0 N A:HIS56 4.5 19.2 1.0 C28 A:ILF407 4.6 23.5 1.0 C22 A:ILF407 4.8 21.6 1.0 F15 A:ILF407 4.9 17.2 1.0 C9 A:ILF407 4.9 21.5 1.0

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