8F5Y

Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Nuclear receptor subfamily 1 group I member 2	polymer	316	36208.7	2	UniProt (O75469) Pfam (PF00104) In PDB	Homo sapiens (human)	Orphan nuclear receptor PAR1,Orphan nuclear receptor PXR,Pregnane X receptor,Steroid and xenobiotic receptor,SXR
2	C, D	Nuclear receptor coactivator 1	polymer	25	2806.2	2	UniProt (Q15788) Pfam (PF08832) In PDB	Homo sapiens	NCoA-1,Class E basic helix-loop-helix protein 74,bHLHe74,Protein Hin-2,RIP160,Renal carcinoma antigen NY-REN-52,Steroid receptor coactivator 1,SRC-1
3	A, B	(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium	non-polymer		458.0	2	Chemie (JQ1)
4		water	water		18.0	96	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 119	-	initiating methionine
Gly 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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	78029.8
Non-Polymers*	Number of molecules	2
	Total formula weight	916.0
All*	Total formula weight	78945.8

*Water molecules are not included.