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

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR DELTA	polymer	288	32996.2	2	UniProt (Q03181) Pfam (PF00104) In PDB	HOMO SAPIENS (HUMAN)	NUCI, NUCLEAR HORMONE RECEPTOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP C MEMBER 2, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR BETA, PPAR-DELTA, NUC1, PPAR-BETA
2	A, B	4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE	non-polymer		506.0	2	Chemie (Z00)
3	A, B	octyl beta-D-glucopyranoside	non-polymer		292.4	2	Chemie (BOG)
4		water	water		18.0	31	Chemie (HOH)

Sequence modifications

A, B: 165 - 441 (UniProt: Q03181)

PDB	External Database	Details
Met 154	-	expression tag
Lys 155	-	expression tag
Lys 156	-	expression tag
Gly 157	-	expression tag
His 158	-	expression tag
His 159	-	expression tag
His 160	-	expression tag
His 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
Gly 164	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65992.5
Non-Polymers*	Number of molecules	4
	Total formula weight	1596.7
All*	Total formula weight	67589.2

*Water molecules are not included.