8R82

Crystal structure of the hPXR-LBD in complex with compound JMV6944

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Nuclear receptor subfamily 1 group I member 2	polymer	320	36763.5	1	UniProt (O75469) Pfam (PF00104)	Homo sapiens (human)
2	B (A)	ISOPROPYL ALCOHOL	non-polymer		60.1	1	Chemie (IPA)
3	C, D, E (A)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
4	F, G (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	H (A)	~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide	non-polymer		518.7	1	Chemie (Y7Q)
6	I (A)	water	water		18.0	124	Chemie (HOH)

Sequence modifications

A: 130 - 434 (UniProt: O75469)

PDB	External Database	Details
Met 119	-	initiating methionine
Lys 120	-	expression tag
Lys 121	-	expression tag
Gly 122	-	expression tag
His 123	-	expression tag
His 124	-	expression tag
His 125	-	expression tag
His 126	-	expression tag
His 127	-	expression tag
His 128	-	expression tag
Gly 129	-	expression tag
Leu 435	-	expression tag
Val 436	-	expression tag
Pro 437	-	expression tag
Arg 438	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36763.5
Non-Polymers*	Number of molecules	7
	Total formula weight	979.2
All*	Total formula weight	37742.7

*Water molecules are not included.