4S0T

STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Nuclear receptor subfamily 1 group I member 2	polymer	315	36223.8	2	UniProt (O75469) Pfam (PF00104)	Homo sapiens (human)	Orphan nuclear receptor PAR1, Orphan nuclear receptor PXR, Pregnane X receptor, Steroid and xenobiotic receptor, SXR
2	C, D (D, E)	Adnectin-1	polymer	120	13232.6	2		Homo sapiens (human)
3	E, F (A, B)	N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide	non-polymer		421.0	2	Chemie (40U)

Sequence modifications

A, B: 130 - 434 (UniProt: O75469)

PDB	External Database	Details
Met 120	-	expression tag
Lys 121	-	expression tag
Lys 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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	98912.8
Non-Polymers*	Number of molecules	2
	Total formula weight	841.9
All*	Total formula weight	99754.8

*Water molecules are not included.