8CCT

Crystal structure of the human PXR ligand-binding domain in complex with 2,2'-dichloro bisphenol A

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	36747.5	1	UniProt (O75469) Pfam (PF00104)	Homo sapiens (human)	Orphan nuclear receptor PAR1,Orphan nuclear receptor PXR,Pregnane X receptor,Steroid and xenobiotic receptor,SXR
2	B, C (A)	2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol	non-polymer		297.2	2	Chemie (UAI)
3	D (A)	water	water		18.0	11	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	36747.5
Non-Polymers*	Number of molecules	2
	Total formula weight	594.4
All*	Total formula weight	37341.8

*Water molecules are not included.