6TFI

PXR IN COMPLEX WITH THROMBIN INHIBITOR COMPOUND 17

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,Nuclear receptor coactivator 1	polymer	344	39184.0	2	UniProt (O75469) UniProt (Q15788) Pfam (PF00104)	Homo sapiens (Human)	Orphan nuclear receptor PAR1,Orphan nuclear receptor PXR,Pregnane X receptor,Steroid and xenobiotic receptor,SXR,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
2	C, D, K, L, M (A, B)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
3	E, H (A, B)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
4	F (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
5	G, J (B)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
6	I (B)	[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone	non-polymer		429.9	1	Chemie (N6H)
7	N, O (A, B)	water	water		18.0	360	Chemie (HOH)

Sequence modifications

A, B: 129 - 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	Lys 129	engineered mutation
Gly 435	-	linker
Gly 436	-	linker
Ser 437	-	linker
Gly 438	-	linker
Gly 439	-	linker
Ser 440	-	linker
Ser 441	-	linker
His 442	-	linker

A, B: 443 - 462 (UniProt: Q15788)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	78368.1
Non-Polymers*	Number of molecules	11
	Total formula weight	1378.0
All*	Total formula weight	79746.0

*Water molecules are not included.