9O45

Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain in complex with SJPYT-328

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)	Pregnane X receptor ligand binding domain tethered to steroid receptor coactivator-1 peptide	polymer	355	40415.3	2	UniProt (O75469) UniProt (Q15788) Pfam (PF00104) Pfam (PF08832)	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 (A, B)	(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide	non-polymer		508.7	2	Chemie (WU2)
3	E, F (A, B)	water	water		18.0	28	Chemie (HOH)

Sequence modifications

A, B: 130 - 431 (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
Trp 411	Leu 411	engineered mutation
Ser 431	-	linker
Gly 431	-	linker
Gly 431	-	linker
Ser 431	-	linker
Gly 431	-	linker
Gly 431	-	linker
Ser 431	-	linker
Ser 431	-	linker
His 431	-	linker
Ser 431	-	linker

A, B: 444 - 472 (UniProt: Q15788)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	80830.6
Non-Polymers*	Number of molecules	2
	Total formula weight	1017.3
All*	Total formula weight	81847.9

*Water molecules are not included.