Fluorine in PDB 2xyw: 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: 2xyw 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)	14.99 / 3.14
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.368, 93.218, 97.473, 90.00, 97.31, 90.00
R / Rfree (%)	18.78 / 24.65

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 2xyw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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: 2xyw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 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:64.0 occ:1.00 F30 A:08S1441 0.0 64.0 1.0 C14 A:08S1441 1.3 63.4 1.0 C7 A:08S1441 2.1 64.0 1.0 C9 A:08S1441 2.5 63.4 1.0 C8 A:08S1441 3.3 65.2 1.0 CG2 A:VAL245 3.6 44.0 1.0 C16 A:08S1441 3.7 66.4 1.0 CG A:LEU219 3.9 54.7 1.0 C15 A:08S1441 3.9 65.7 1.0 CE2 A:PHE316 4.0 59.5 1.0 CG2 A:VAL312 4.1 50.3 1.0 CD2 A:LEU219 4.1 56.1 1.0 CD1 A:LEU219 4.2 54.2 1.0 CG1 A:VAL245 4.2 44.3 1.0 CB A:VAL245 4.3 44.4 1.0 CG2 A:ILE213 4.3 52.3 1.0 CA A:VAL245 4.4 41.1 1.0 CG1 A:VAL312 4.6 50.1 1.0 CZ A:PHE316 4.8 57.7 1.0 CD2 A:PHE316 4.9 56.4 1.0

Fluorine binding site 2 out of 2 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 B:F1441 b:54.0 occ:1.00 F30 B:08S1441 0.0 54.0 1.0 C14 B:08S1441 1.3 53.8 1.0 C7 B:08S1441 2.1 53.2 1.0 C9 B:08S1441 2.5 54.2 1.0 C8 B:08S1441 3.3 54.2 1.0 CG2 B:VAL245 3.6 40.2 1.0 C16 B:08S1441 3.7 58.0 1.0 CG2 B:VAL312 3.9 37.1 1.0 C15 B:08S1441 3.9 56.3 1.0 CE2 B:PHE316 4.0 48.4 1.0 CG B:LEU219 4.0 50.4 1.0 CG1 B:VAL245 4.2 40.8 1.0 CG2 B:ILE213 4.2 52.6 1.0 CD2 B:LEU219 4.3 51.7 1.0 CB B:VAL245 4.3 40.7 1.0 CD1 B:LEU219 4.3 49.9 1.0 CA B:VAL245 4.4 37.3 1.0 CG1 B:VAL312 4.4 36.5 1.0 CD2 B:PHE316 4.8 45.3 1.0 CZ B:PHE316 4.8 46.0 1.0 CB B:VAL312 4.8 37.3 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