Fluorine in PDB 3sfi: Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors.

The structure of Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors., PDB code: 3sfi was solved by M.Flipo, M.Desroses, N.Lecat-Guillet, B.Villemagne, N.Blondiaux, F.Leroux, C.Piveteau, V.Mathys, M.P.Flament, J.Siepmann, V.Villeret, A.Wohlkonig, R.Wintjens, S.H.Soror, T.Christophe, H.K.Jeon, C.Locht, P.Brodin, B.Dprez, A.R.Baulard, N.Willand, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.34 / 2.31
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	120.760, 120.760, 33.570, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 27.4

The binding sites of Fluorine atom in the Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors. (pdb code 3sfi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors., PDB code: 3sfi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F217 b:31.9 occ:1.00 F A:3SF217 0.0 31.9 1.0 C A:3SF217 1.3 33.1 1.0 F2 A:3SF217 2.1 33.7 1.0 F1 A:3SF217 2.1 35.7 1.0 C1 A:3SF217 2.3 32.2 1.0 C2 A:3SF217 2.9 32.7 1.0 CE2 A:PHE114 3.3 26.4 1.0 CB A:PHE110 3.5 18.1 1.0 CD2 A:PHE114 3.5 22.9 1.0 CD1 A:LEU183 3.7 16.1 1.0 CD1 A:PHE110 3.7 16.4 1.0 CG A:PHE110 3.9 16.9 1.0 CZ A:PHE184 4.1 27.2 1.0 CZ A:PHE114 4.3 28.3 1.0 C3 A:3SF217 4.3 30.5 1.0 CE1 A:PHE184 4.3 29.4 1.0 CG A:PHE114 4.6 22.3 1.0 CA A:PHE110 4.6 18.6 1.0 O A:3SF217 4.7 31.1 1.0 CH2 A:TRP138 4.8 27.9 1.0 CE1 A:PHE110 4.8 18.2 1.0 CA A:GLU180 4.9 19.7 1.0 C A:PHE110 4.9 18.0 1.0 O A:PHE110 5.0 17.8 1.0 CG A:LEU183 5.0 19.4 1.0 CZ2 A:TRP138 5.0 29.1 1.0 CE2 A:PHE184 5.0 25.3 1.0 CD2 A:PHE110 5.0 14.4 1.0

Fluorine binding site 2 out of 3 in the Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F217 b:35.7 occ:1.00 F1 A:3SF217 0.0 35.7 1.0 C A:3SF217 1.3 33.1 1.0 F A:3SF217 2.1 31.9 1.0 F2 A:3SF217 2.1 33.7 1.0 C1 A:3SF217 2.2 32.2 1.0 CZ2 A:TRP138 3.0 29.1 1.0 CH2 A:TRP138 3.2 27.9 1.0 C2 A:3SF217 3.5 32.7 1.0 CZ A:PHE184 3.6 27.2 1.0 SD A:MET142 3.9 28.3 1.0 CE2 A:PHE114 4.1 26.4 1.0 CE2 A:PHE184 4.1 25.3 1.0 CZ3 A:TRP145 4.2 18.9 1.0 CG A:GLU180 4.2 21.2 1.0 CA A:GLU180 4.2 19.7 1.0 CB A:GLU180 4.2 19.1 1.0 CE2 A:TRP138 4.3 28.3 1.0 CZ A:PHE114 4.4 28.3 1.0 CE1 A:PHE184 4.5 29.4 1.0 CZ3 A:TRP138 4.5 27.3 1.0 CE3 A:TRP145 4.7 18.6 1.0 C3 A:3SF217 4.7 30.5 1.0 N A:GLU180 4.7 17.5 1.0 CD2 A:PHE114 4.7 22.9 1.0 CD1 A:PHE110 4.9 16.4 1.0 CE A:MET142 4.9 26.5 1.0

Fluorine binding site 3 out of 3 in the Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F217 b:33.7 occ:1.00 F2 A:3SF217 0.0 33.7 1.0 C A:3SF217 1.3 33.1 1.0 F A:3SF217 2.1 31.9 1.0 F1 A:3SF217 2.1 35.7 1.0 C1 A:3SF217 2.3 32.2 1.0 C2 A:3SF217 2.6 32.7 1.0 N A:GLU180 3.1 17.5 1.0 CA A:GLU180 3.1 19.7 1.0 C A:ASN179 3.4 17.7 1.0 CB A:GLU180 3.7 19.1 1.0 CB A:ASN179 3.7 17.4 1.0 O A:ASN179 3.8 16.7 1.0 CD1 A:LEU183 4.0 16.1 1.0 C3 A:3SF217 4.1 30.5 1.0 CA A:ASN179 4.2 17.4 1.0 O A:ASN176 4.2 17.9 1.0 CG A:GLU180 4.3 21.2 1.0 C A:GLU180 4.5 20.0 1.0 CZ A:PHE184 4.5 27.2 1.0 O A:3SF217 4.6 31.1 1.0 C4 A:3SF217 4.8 30.0 1.0 O A:GLU180 4.8 21.9 1.0 SD A:MET142 4.9 28.3 1.0 CZ2 A:TRP138 4.9 29.1 1.0 CE2 A:PHE184 4.9 25.3 1.0 CG A:LEU183 5.0 19.4 1.0 CB A:LEU183 5.0 18.5 1.0

M.Flipo, M.Desroses, N.Lecat-Guillet, B.Villemagne, N.Blondiaux, F.Leroux, C.Piveteau, V.Mathys, M.P.Flament, J.Siepmann, V.Villeret, A.Wohlkonig, R.Wintjens, S.H.Soror, T.Christophe, H.K.Jeon, C.Locht, P.Brodin, B.Deprez, A.R.Baulard, N.Willand. Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in A Series of Potent 1,2,4-Oxadiazole Ethr Inhibitors. J.Med.Chem. V. 55 68 2012.
ISSN: ISSN 0022-2623
PubMed: 22098589
DOI: 10.1021/JM200825U