Fluorine in PDB 2bxv: 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: 2bxv was solved by R.Baumgartner, M.Walloschek, M.Karlik, A.Gotschlich, S.Tasler, J.Mies, J.Leban, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 2.15
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.652, 90.652, 123.213, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 22.3

The binding sites of Fluorine atom in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors (pdb code 2bxv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Dual Binding Mode of A Novel Series of Dhodh Inhibitors, PDB code: 2bxv:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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:F1401 b:41.2 occ:1.00 F6 A:3FT1401 0.0 41.2 1.0 C5 A:3FT1401 1.4 39.4 1.0 F7 A:3FT1401 2.2 40.8 1.0 F8 A:3FT1401 2.2 39.6 1.0 O4 A:3FT1401 2.3 36.4 1.0 C3 A:3FT1401 2.8 29.7 1.0 C9 A:3FT1401 3.2 27.9 1.0 CD2 A:LEU42 3.8 33.8 1.0 C2 A:3FT1401 3.8 29.3 1.0 CD2 A:PHE62 4.3 35.1 1.0 CD1 A:LEU42 4.3 34.2 1.0 C10 A:3FT1401 4.4 26.6 1.0 CG A:LEU42 4.6 33.2 1.0 CE2 A:PHE62 4.6 36.2 1.0 C1 A:3FT1401 4.8 28.0 1.0 CG A:PHE62 5.0 32.9 1.0

Fluorine binding site 2 out of 4 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:F1401 b:40.8 occ:1.00 F7 A:3FT1401 0.0 40.8 1.0 C5 A:3FT1401 1.4 39.4 1.0 F8 A:3FT1401 2.2 39.6 1.0 F6 A:3FT1401 2.2 41.2 1.0 O4 A:3FT1401 2.3 36.4 1.0 CD1 A:LEU42 3.1 34.2 1.0 C3 A:3FT1401 3.5 29.7 1.0 OH A:TYR38 3.7 29.3 1.0 O A:MET30 3.9 75.7 1.0 CD2 A:LEU42 3.9 33.8 1.0 CA A:MET30 4.0 76.6 1.0 CE2 A:TYR38 4.0 28.4 1.0 CG A:LEU42 4.0 33.2 1.0 CZ A:TYR38 4.2 29.9 1.0 C2 A:3FT1401 4.4 29.3 1.0 C A:MET30 4.4 75.8 1.0 C9 A:3FT1401 4.5 27.9 1.0 CB A:MET30 4.6 77.5 1.0 O A:HOH2001 4.6 68.4 1.0 N A:MET30 4.9 76.8 1.0

Fluorine binding site 3 out of 4 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:F1401 b:39.6 occ:1.00 F8 A:3FT1401 0.0 39.6 1.0 C5 A:3FT1401 1.4 39.4 1.0 F7 A:3FT1401 2.2 40.8 1.0 F6 A:3FT1401 2.2 41.2 1.0 O4 A:3FT1401 2.4 36.4 1.0 C3 A:3FT1401 2.8 29.7 1.0 C2 A:3FT1401 3.0 29.3 1.0 CD2 A:PHE62 3.3 35.1 1.0 O A:LEU67 3.4 37.3 1.0 CE2 A:PHE62 3.8 36.2 1.0 C9 A:3FT1401 4.0 27.9 1.0 O A:HOH2001 4.1 68.4 1.0 CG A:PHE62 4.2 32.9 1.0 C1 A:3FT1401 4.2 28.0 1.0 CB A:PHE62 4.5 28.3 1.0 C A:LEU67 4.5 37.8 1.0 O A:MET30 4.6 75.7 1.0 OH A:TYR38 4.8 29.3 1.0 CB A:LEU67 4.8 37.4 1.0 C10 A:3FT1401 5.0 26.6 1.0

Fluorine binding site 4 out of 4 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:F1401 b:21.0 occ:1.00 F15 A:3FT1401 0.0 21.0 1.0 C14 A:3FT1401 1.3 21.5 1.0 C13 A:3FT1401 2.4 23.0 1.0 C16 A:3FT1401 2.4 22.6 1.0 N17 A:3FT1401 2.8 20.9 1.0 O28 A:3FT1401 3.2 19.3 1.0 CE1 A:PHE98 3.4 15.2 1.0 CG A:LEU359 3.4 19.1 1.0 CD2 A:LEU359 3.6 19.1 1.0 C11 A:3FT1401 3.7 25.7 1.0 C18 A:3FT1401 3.7 23.0 1.0 O A:LEU359 3.8 16.5 1.0 CA A:THR360 3.9 17.4 1.0 C A:LEU359 3.9 17.9 1.0 N A:THR360 3.9 17.0 1.0 CG2 A:THR360 4.0 13.3 1.0 CD1 A:PHE98 4.0 15.8 1.0 C20 A:3FT1401 4.0 22.8 1.0 C19 A:3FT1401 4.2 24.7 1.0 CB A:LEU359 4.2 17.7 1.0 CB A:ALA59 4.3 21.6 1.0 CZ A:PHE98 4.3 16.7 1.0 C27 A:3FT1401 4.4 20.0 1.0 CB A:THR360 4.4 15.8 1.0 CD1 A:LEU359 4.6 17.8 1.0 CA A:LEU359 4.7 18.1 1.0 O22 A:3FT1401 4.8 25.9 1.0 C10 A:3FT1401 4.9 26.6 1.0 C21 A:3FT1401 4.9 20.7 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