Chlorine in PDB 2xyj: 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: 2xyj 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)	20.00 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	37.749, 112.009, 152.573, 90.00, 95.71, 90.00
R / Rfree (%)	20.8 / 25

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 2xyj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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: 2xyj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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:52.8 occ:1.00 CL A:WLM1441 0.0 52.8 1.0 C7 A:WLM1441 1.7 42.6 1.0 C3 A:WLM1441 2.7 38.0 1.0 C10 A:WLM1441 2.7 41.6 1.0 CD1 A:LEU219 3.3 28.1 1.0 CH2 A:TRP228 3.7 35.4 1.0 C5 A:WLM1441 3.9 40.4 1.0 C1 A:WLM1441 3.9 37.0 1.0 CG2 A:VAL312 4.1 29.1 1.0 CZ3 A:TRP228 4.3 34.7 1.0 C2 A:WLM1441 4.5 38.5 1.0 CZ2 A:TRP228 4.5 34.9 1.0 CG A:LEU219 4.6 29.3 1.0 CD2 A:LEU219 4.6 31.6 1.0 CG2 A:VAL245 4.7 20.2 1.0 CD1 A:ILE213 4.7 26.4 1.0 CG A:ARG248 4.7 40.9 1.0

Chlorine binding site 2 out of 4 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 A:Cl1442 b:39.9 occ:1.00 CL A:WLM1442 0.0 39.9 1.0 C7 A:WLM1442 1.7 37.5 1.0 C10 A:WLM1442 2.7 37.6 1.0 C3 A:WLM1442 2.7 37.9 1.0 O B:LEU282 3.3 30.4 1.0 C B:LEU282 3.3 32.0 1.0 N B:LYS283 3.5 30.5 1.0 CB B:LEU282 3.6 29.6 1.0 CG1 B:VAL286 3.7 31.1 1.0 CA B:LYS283 3.7 31.2 1.0 CG2 B:VAL286 3.7 30.2 1.0 CD1 B:ILE436 3.9 48.2 1.0 C5 A:WLM1442 3.9 38.0 1.0 C1 A:WLM1442 4.0 40.8 1.0 CG1 B:VAL257 4.0 28.5 1.0 CA B:LEU282 4.1 29.6 1.0 CG1 B:ILE436 4.3 46.1 1.0 CB B:VAL286 4.3 31.3 1.0 C2 A:WLM1442 4.5 41.8 1.0 CB B:LYS283 4.6 33.2 1.0 C B:LYS283 4.7 36.0 1.0 CG B:LEU282 4.9 34.8 1.0 O B:LYS283 4.9 34.4 1.0 OG1 B:THR261 5.0 41.6 1.0

Chlorine binding site 3 out of 4 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 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 B:Cl1441 b:60.9 occ:1.00 CL B:WLM1441 0.0 60.9 1.0 C7 B:WLM1441 1.7 57.4 1.0 C3 B:WLM1441 2.7 55.0 1.0 C10 B:WLM1441 2.7 55.8 1.0 CD1 B:LEU219 3.4 46.5 1.0 C1 B:WLM1441 4.0 53.5 1.0 C5 B:WLM1441 4.0 54.5 1.0 CG2 B:VAL245 4.0 27.4 1.0 CG2 B:VAL312 4.1 42.0 1.0 CH2 B:TRP228 4.2 72.9 1.0 C2 B:WLM1441 4.5 54.5 1.0 CZ3 B:TRP228 4.5 72.2 1.0 CG B:LEU219 4.7 46.6 1.0 CG1 B:VAL245 4.7 27.0 1.0 CD2 B:LEU219 4.7 47.3 1.0 CG B:ARG248 4.8 44.3 1.0 CB B:VAL245 4.8 27.9 1.0

Chlorine binding site 4 out of 4 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 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:Cl1442 b:35.1 occ:1.00 CL B:WLM1442 0.0 35.1 1.0 C7 B:WLM1442 1.7 38.3 1.0 C3 B:WLM1442 2.7 39.1 1.0 C10 B:WLM1442 2.7 40.8 1.0 C A:LEU282 3.4 27.8 1.0 O A:LEU282 3.4 25.6 1.0 N A:LYS283 3.6 27.8 1.0 CB A:LEU282 3.7 22.2 1.0 CD1 A:ILE436 3.7 47.6 1.0 CG2 A:VAL286 3.7 25.5 1.0 CG1 A:VAL257 3.8 23.3 1.0 CA A:LYS283 3.8 28.4 1.0 CG1 A:VAL286 3.8 26.0 1.0 C1 B:WLM1442 4.0 41.1 1.0 C5 B:WLM1442 4.0 42.0 1.0 CA A:LEU282 4.2 23.0 1.0 CG1 A:ILE436 4.3 50.1 1.0 CB A:VAL286 4.4 26.3 1.0 C2 B:WLM1442 4.5 44.1 1.0 CB A:LYS283 4.6 31.4 1.0 C A:LYS283 4.8 32.8 1.0 CD1 A:LEU432 4.9 41.5 1.0 CG A:LEU282 4.9 26.6 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