Chlorine 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:

Fluorine

(F)

2 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 2xyw). 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: 2xyw:
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:72.0 occ:1.00 CL A:08S1441 0.0 72.0 1.0 C17 A:08S1441 1.6 68.0 1.0 C15 A:08S1441 2.5 65.7 1.0 C18 A:08S1441 2.6 67.1 1.0 O27 A:08S1441 2.7 59.5 1.0 C8 A:08S1441 2.7 65.2 1.0 C22 A:08S1441 3.0 61.1 1.0 CG1 A:VAL305 3.6 53.8 1.0 CZ3 A:TRP228 3.6 95.3 1.0 CB A:VAL305 3.7 54.5 1.0 C16 A:08S1441 3.8 66.4 1.0 C7 A:08S1441 4.1 64.0 1.0 S31 A:08S1441 4.1 72.2 1.0 OG1 A:THR252 4.1 41.7 1.0 O A:ARG248 4.1 50.2 1.0 N25 A:08S1441 4.3 58.8 1.0 C A:ARG248 4.4 49.6 1.0 CH2 A:TRP228 4.4 95.8 1.0 CE3 A:TRP228 4.5 94.2 1.0 CB A:ARG248 4.5 46.3 1.0 CA A:VAL305 4.6 51.2 1.0 N A:CYS249 4.7 45.3 1.0 CG2 A:VAL305 4.7 54.7 1.0 CA A:CYS249 4.8 44.8 1.0 N A:ALA306 4.9 52.0 1.0 C14 A:08S1441 4.9 63.4 1.0 C9 A:08S1441 4.9 63.4 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:61.6 occ:1.00 CL B:08S1441 0.0 61.6 1.0 C17 B:08S1441 1.6 58.5 1.0 C15 B:08S1441 2.4 56.3 1.0 C8 B:08S1441 2.6 54.2 1.0 C18 B:08S1441 2.6 58.2 1.0 O27 B:08S1441 2.7 47.2 1.0 C22 B:08S1441 3.0 51.0 1.0 OG1 B:THR252 3.6 37.5 1.0 C16 B:08S1441 3.7 58.0 1.0 O B:ARG248 3.8 41.5 1.0 CG1 B:VAL305 3.8 46.4 1.0 CZ3 B:TRP228 3.9 87.6 1.0 C7 B:08S1441 3.9 53.2 1.0 C B:ARG248 4.0 40.8 1.0 CB B:VAL305 4.1 47.0 1.0 S31 B:08S1441 4.1 64.7 1.0 CB B:ARG248 4.1 36.6 1.0 N B:CYS249 4.2 36.5 1.0 CA B:CYS249 4.3 36.5 1.0 N25 B:08S1441 4.3 50.5 1.0 CH2 B:TRP228 4.7 88.1 1.0 CA B:ARG248 4.7 37.3 1.0 CB B:THR252 4.7 41.7 1.0 CE3 B:TRP228 4.7 86.6 1.0 C14 B:08S1441 4.8 53.8 1.0 C9 B:08S1441 4.8 54.2 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