Fluorine in PDB 2xyx: Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy

The structure of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy, PDB code: 2xyx was solved by J.-P.Marquette, M.Mathieu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.37 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.471, 93.213, 97.422, 90.00, 97.66, 90.00
R / Rfree (%)	21.19 / 26.37

The structure of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy (pdb code 2xyx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy, PDB code: 2xyx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:F1441 b:42.8 occ:1.00 F29 A:Z001441 0.0 42.8 1.0 C28 A:Z001441 1.4 46.1 1.0 F30 A:Z001441 2.2 48.6 1.0 F31 A:Z001441 2.2 49.9 1.0 C22 A:Z001441 2.3 45.8 1.0 C26 A:Z001441 2.7 46.7 1.0 CD1 A:LEU219 3.6 50.0 1.0 C21 A:Z001441 3.6 46.0 1.0 CG2 A:VAL312 3.7 41.0 1.0 CG2 A:VAL245 3.8 41.2 1.0 CG1 A:VAL245 4.0 41.1 1.0 CE2 A:PHE316 4.0 42.7 1.0 C25 A:Z001441 4.1 47.1 1.0 CG1 A:VAL312 4.1 40.2 1.0 CB A:VAL245 4.4 41.6 1.0 CG2 A:ILE213 4.4 46.5 1.0 CB A:VAL312 4.6 41.2 1.0 N24 A:Z001441 4.7 45.3 1.0 CG A:LEU219 4.7 50.2 1.0 CD2 A:LEU219 4.8 52.5 1.0 CD2 A:PHE316 4.8 39.9 1.0 CA A:VAL245 4.8 38.7 1.0 CD1 A:ILE213 4.9 50.5 1.0 C23 A:Z001441 4.9 45.9 1.0 CZ A:PHE316 5.0 41.0 1.0

Fluorine binding site 2 out of 6 in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:F1441 b:48.6 occ:1.00 F30 A:Z001441 0.0 48.6 1.0 C28 A:Z001441 1.4 46.1 1.0 F31 A:Z001441 2.2 49.9 1.0 F29 A:Z001441 2.2 42.8 1.0 C22 A:Z001441 2.3 45.8 1.0 C21 A:Z001441 2.9 46.0 1.0 CD1 A:LEU219 3.4 50.0 1.0 C26 A:Z001441 3.4 46.7 1.0 CD A:ARG248 3.8 47.3 1.0 CG A:ARG248 3.8 43.3 1.0 CB A:ARG248 3.8 35.4 1.0 CA A:VAL245 4.2 38.7 1.0 CG2 A:VAL245 4.2 41.2 1.0 N24 A:Z001441 4.2 45.3 1.0 CH2 A:TRP228 4.4 58.1 1.0 CG1 A:VAL245 4.4 41.1 1.0 CB A:VAL245 4.5 41.6 1.0 C25 A:Z001441 4.5 47.1 1.0 OE2 A:GLU223 4.6 38.3 1.0 CD2 A:HIS244 4.6 48.8 1.0 NE A:ARG248 4.7 57.5 1.0 CG A:LEU219 4.7 50.2 1.0 C23 A:Z001441 4.8 45.9 1.0 N A:VAL245 4.9 39.7 1.0 NE2 A:HIS244 4.9 48.9 1.0 CD2 A:LEU219 4.9 52.5 1.0 CZ3 A:TRP228 4.9 57.5 1.0

Fluorine binding site 3 out of 6 in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:F1441 b:49.9 occ:1.00 F31 A:Z001441 0.0 49.9 1.0 C28 A:Z001441 1.3 46.1 1.0 F30 A:Z001441 2.2 48.6 1.0 F29 A:Z001441 2.2 42.8 1.0 C22 A:Z001441 2.3 45.8 1.0 C21 A:Z001441 2.8 46.0 1.0 CH2 A:TRP228 3.3 58.1 1.0 C26 A:Z001441 3.4 46.7 1.0 CG2 A:VAL312 3.6 41.0 1.0 CD1 A:ILE213 3.6 50.5 1.0 CD1 A:LEU219 3.6 50.0 1.0 CZ2 A:TRP228 4.0 57.9 1.0 N24 A:Z001441 4.0 45.3 1.0 CZ3 A:TRP228 4.1 57.5 1.0 CG2 A:VAL305 4.4 49.0 1.0 C25 A:Z001441 4.6 47.1 1.0 CG2 A:ILE213 4.6 46.5 1.0 CG1 A:VAL305 4.7 48.6 1.0 CD A:ARG248 4.7 47.3 1.0 C23 A:Z001441 4.8 45.9 1.0 CG1 A:ILE213 4.8 46.4 1.0 CB A:VAL305 4.9 49.1 1.0 CB A:VAL312 4.9 41.2 1.0 CB A:ILE213 5.0 46.0 1.0

Fluorine binding site 4 out of 6 in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ B:F1441 b:45.2 occ:1.00 F29 B:Z001441 0.0 45.2 1.0 C28 B:Z001441 1.4 41.5 1.0 F31 B:Z001441 2.2 43.4 1.0 F30 B:Z001441 2.2 40.0 1.0 C22 B:Z001441 2.3 39.3 1.0 C26 B:Z001441 2.7 39.2 1.0 CG2 B:VAL312 3.2 34.2 1.0 C21 B:Z001441 3.6 40.0 1.0 CG1 B:VAL312 3.7 33.1 1.0 CD1 B:LEU219 3.9 41.3 1.0 CE2 B:PHE316 4.0 32.2 1.0 CB B:VAL312 4.1 33.8 1.0 C25 B:Z001441 4.1 40.4 1.0 CG1 B:VAL245 4.2 33.6 1.0 CG2 B:VAL245 4.2 34.2 1.0 CG2 B:ILE213 4.2 40.4 1.0 CD2 B:PHE316 4.6 30.4 1.0 CD1 B:ILE213 4.6 45.1 1.0 N24 B:Z001441 4.7 39.2 1.0 CB B:VAL245 4.7 34.3 1.0 CD2 B:LEU317 4.9 31.4 1.0 C23 B:Z001441 4.9 38.3 1.0 CB B:ILE213 4.9 39.8 1.0 CG B:LEU219 5.0 41.3 1.0

Fluorine binding site 5 out of 6 in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ B:F1441 b:40.0 occ:1.00 F30 B:Z001441 0.0 40.0 1.0 C28 B:Z001441 1.4 41.5 1.0 F31 B:Z001441 2.2 43.4 1.0 F29 B:Z001441 2.2 45.2 1.0 C22 B:Z001441 2.3 39.3 1.0 C21 B:Z001441 3.0 40.0 1.0 CD1 B:LEU219 3.3 41.3 1.0 C26 B:Z001441 3.4 39.2 1.0 CG2 B:VAL245 4.0 34.2 1.0 CB B:ARG248 4.2 32.8 1.0 CA B:VAL245 4.2 31.4 1.0 CD B:ARG248 4.2 42.6 1.0 CG B:ARG248 4.2 34.9 1.0 CG1 B:VAL245 4.2 33.6 1.0 N24 B:Z001441 4.3 39.2 1.0 CB B:VAL245 4.3 34.3 1.0 C25 B:Z001441 4.5 40.4 1.0 CH2 B:TRP228 4.6 60.4 1.0 CG B:LEU219 4.6 41.3 1.0 CD2 B:LEU219 4.8 38.5 1.0 CD2 B:HIS244 4.9 39.1 1.0 C23 B:Z001441 4.9 38.3 1.0 OE2 B:GLU223 4.9 57.0 1.0 N B:VAL245 4.9 31.7 1.0 CG2 B:VAL312 5.0 34.2 1.0

Fluorine binding site 6 out of 6 in the Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Novel Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma-Delta Agonists with High Potency and in-Vivo Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ B:F1441 b:43.4 occ:1.00 F31 B:Z001441 0.0 43.4 1.0 C28 B:Z001441 1.4 41.5 1.0 F30 B:Z001441 2.2 40.0 1.0 F29 B:Z001441 2.2 45.2 1.0 C22 B:Z001441 2.3 39.3 1.0 C21 B:Z001441 2.7 40.0 1.0 CH2 B:TRP228 3.3 60.4 1.0 CG2 B:VAL312 3.4 34.2 1.0 C26 B:Z001441 3.5 39.2 1.0 CD1 B:ILE213 3.5 45.1 1.0 CD1 B:LEU219 3.8 41.3 1.0 N24 B:Z001441 4.0 39.2 1.0 CZ3 B:TRP228 4.1 59.9 1.0 CZ2 B:TRP228 4.2 60.4 1.0 CG2 B:VAL305 4.3 39.5 1.0 CG1 B:VAL305 4.5 38.8 1.0 C25 B:Z001441 4.6 40.4 1.0 CG2 B:ILE213 4.6 40.4 1.0 CB B:VAL305 4.7 39.3 1.0 CG1 B:ILE213 4.7 40.2 1.0 CB B:VAL312 4.8 33.8 1.0 C23 B:Z001441 4.8 38.3 1.0 CD B:ARG248 4.9 42.6 1.0 CB B:ILE213 5.0 39.8 1.0

S.Keil, H.Matter, K.Schonafinger, M.Glien, M.Mathieu, J.-P.Marquette, N.Michot, S.Haag-Diergarten, M.Urmann, W.Wendler. Sulfonylthiadiazoles with An Unusual Binding Mode As Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma / Delta Agonists with High Potency and in-Vivo Efficacy Chemmedchem V. 6 633 2011.
ISSN: ISSN 1860-7179
PubMed: 21400663
DOI: 10.1002/CMDC.201100047