Fluorine in PDB 3sdg: 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: 3sdg 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)	33.79 / 1.87
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.820, 121.820, 33.610, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 25

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 3sdg). 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: 3sdg:
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 F2 A:3SE217 0.0 31.9 1.0 C A:3SE217 1.3 28.0 1.0 F1 A:3SE217 2.0 28.8 1.0 F A:3SE217 2.2 27.4 1.0 C1 A:3SE217 2.2 27.3 1.0 C2 A:3SE217 2.7 20.5 1.0 O A:3SE217 2.8 24.1 1.0 C3 A:3SE217 3.2 20.7 1.0 CB A:PHE110 3.5 10.0 1.0 CG A:PHE110 3.6 10.1 1.0 CD1 A:LEU183 3.6 11.8 1.0 CD1 A:PHE110 3.6 13.6 1.0 CB A:ASN179 4.1 9.2 1.0 N A:GLU180 4.4 10.9 1.0 N A:3SE217 4.5 18.5 1.0 CE1 A:PHE110 4.5 11.2 1.0 CD2 A:PHE110 4.5 9.7 1.0 C A:ASN179 4.6 10.1 1.0 CA A:GLU180 4.7 11.1 1.0 O A:ASN179 4.8 9.3 1.0 ND2 A:ASN179 4.9 11.0 1.0 CA A:PHE110 5.0 10.5 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:28.8 occ:1.00 F1 A:3SE217 0.0 28.8 1.0 C A:3SE217 1.3 28.0 1.0 F2 A:3SE217 2.0 31.9 1.0 F A:3SE217 2.2 27.4 1.0 C1 A:3SE217 2.4 27.3 1.0 CA A:GLU180 3.2 11.1 1.0 N A:GLU180 3.4 10.9 1.0 CB A:GLU180 3.4 12.3 1.0 C2 A:3SE217 3.8 20.5 1.0 CZ2 A:TRP138 4.0 20.5 1.0 C A:ASN179 4.0 10.1 1.0 SD A:MET142 4.2 15.6 1.0 O A:ASN176 4.2 10.0 1.0 CG A:GLU180 4.3 13.2 1.0 CZ A:PHE184 4.4 28.6 1.0 O A:ASN179 4.4 9.3 1.0 CB A:ASN179 4.4 9.2 1.0 CH2 A:TRP138 4.5 16.9 1.0 O A:3SE217 4.5 24.1 1.0 CD1 A:LEU183 4.6 11.8 1.0 C A:GLU180 4.6 11.4 1.0 CE A:MET142 4.6 15.5 1.0 CE2 A:PHE184 4.6 26.1 1.0 C3 A:3SE217 4.6 20.7 1.0 CA A:ASN179 4.9 10.6 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:27.4 occ:1.00 F A:3SE217 0.0 27.4 1.0 C A:3SE217 1.3 28.0 1.0 F1 A:3SE217 2.2 28.8 1.0 F2 A:3SE217 2.2 31.9 1.0 C1 A:3SE217 2.4 27.3 1.0 C2 A:3SE217 2.9 20.5 1.0 CZ3 A:TRP145 3.2 16.5 1.0 CE3 A:TRP145 3.4 10.5 1.0 CD1 A:PHE110 3.5 13.6 1.0 CE1 A:PHE110 3.8 11.2 1.0 CZ2 A:TRP138 3.9 20.5 1.0 CH2 A:TRP138 4.0 16.9 1.0 SD A:MET142 4.0 15.6 1.0 C3 A:3SE217 4.1 20.7 1.0 CG A:PHE110 4.2 10.1 1.0 CH2 A:TRP145 4.3 16.4 1.0 CE2 A:PHE114 4.3 32.9 1.0 O A:3SE217 4.4 24.1 1.0 CD2 A:TRP145 4.5 11.4 1.0 CB A:PHE110 4.7 10.0 1.0 CZ A:PHE114 4.8 30.7 1.0 CZ A:PHE110 4.9 12.9 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