Chlorine 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:

Fluorine

(F)

6 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1441 b:49.3 occ:1.00 CL A:Z001441 0.0 49.3 1.0 C25 A:Z001441 1.7 47.1 1.0 C26 A:Z001441 2.6 46.7 1.0 C23 A:Z001441 2.9 45.9 1.0 C6 A:Z001441 3.4 43.6 1.0 N27 A:Z001441 3.4 46.3 1.0 SG A:CYS249 3.6 41.7 1.0 CD2 A:LEU317 3.9 39.3 1.0 C22 A:Z001441 4.0 45.8 1.0 CD1 A:LEU317 4.0 35.7 1.0 C12 A:Z001441 4.1 43.7 1.0 N24 A:Z001441 4.1 45.3 1.0 CD1 A:ILE328 4.1 45.4 1.0 CD2 A:LEU303 4.3 48.9 1.0 CG1 A:VAL245 4.3 41.1 1.0 C21 A:Z001441 4.5 46.0 1.0 CD1 A:LEU303 4.6 45.4 1.0 CG A:LEU317 4.6 36.5 1.0 C11 A:Z001441 4.7 44.1 1.0 C7 A:Z001441 4.8 41.2 1.0 CG1 A:VAL312 4.8 40.2 1.0 CG A:LEU303 4.8 45.9 1.0 C8 A:Z001441 4.9 43.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1441 b:42.8 occ:1.00 CL B:Z001441 0.0 42.8 1.0 C25 B:Z001441 1.7 40.4 1.0 C26 B:Z001441 2.6 39.2 1.0 C23 B:Z001441 2.9 38.3 1.0 C6 B:Z001441 3.4 35.1 1.0 SG B:CYS249 3.4 33.5 1.0 N27 B:Z001441 3.4 35.3 1.0 C12 B:Z001441 3.9 43.0 1.0 C22 B:Z001441 4.0 39.3 1.0 CD2 B:LEU317 4.0 31.4 1.0 CD1 B:ILE328 4.0 38.6 1.0 CD1 B:LEU317 4.1 28.9 1.0 N24 B:Z001441 4.1 39.2 1.0 CD2 B:LEU303 4.2 33.0 1.0 CD1 B:LEU303 4.4 29.4 1.0 CG1 B:VAL245 4.4 33.6 1.0 C21 B:Z001441 4.5 40.0 1.0 C11 B:Z001441 4.6 44.6 1.0 C7 B:Z001441 4.7 36.5 1.0 CG B:LEU317 4.7 29.2 1.0 CG B:LEU303 4.8 30.4 1.0 C8 B:Z001441 4.8 42.4 1.0 CG1 B:VAL312 4.9 33.1 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