5KYA

Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, E)	Oxysterols receptor LXR-beta	polymer	287	32457.0	2	UniProt (P55055) Pfam (PF00104)	Homo sapiens (Human)	Liver X receptor beta,Nuclear receptor NER,Nuclear receptor subfamily 1 group H member 2,Ubiquitously-expressed nuclear receptor
2	B, D (B, F)	Retinoic acid receptor RXR-beta	polymer	256	28252.5	2	UniProt (P28702) Pfam (PF00104)	Homo sapiens (Human)	Nuclear receptor subfamily 2 group B member 2,Retinoid X receptor beta
3	E, F (A, E)	[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol	non-polymer		481.5	2	Chemie (6Y4)
4	G, H, I, J (A, B, E, F)	water	water		18.0	14	Chemie (HOH)

Sequence modifications

A, E: 210 - 461 (UniProt: P55055)

PDB	External Database	Details
Met 194	-	initiating methionine
Gly 195	-	expression tag
Ser 196	-	expression tag
Ser 197	-	expression tag
His 198	-	expression tag
His 199	-	expression tag
His 200	-	expression tag
His 201	-	expression tag
His 202	-	expression tag
His 203	-	expression tag
Ser 204	-	expression tag
Ser 205	-	expression tag
Gly 206	-	expression tag
Leu 207	-	expression tag
Val 208	-	expression tag
Pro 209	-	expression tag
Arg 210	Gln 209	conflict
His 213	Gly 212	engineered mutation
Met 214	Glu 213	engineered mutation
Ala 259	Gln 258	engineered mutation
Gly 261	Arg 260	engineered mutation
Ser 262	Asp 261	engineered mutation
Ser 264	Arg 263	engineered mutation
Gly 462	-	expression tag
Ser 463	-	expression tag
Gly 464	-	expression tag
Ser 465	-	expression tag
Gly 466	-	expression tag
Ser 467	-	expression tag
His 468	-	expression tag
Lys 469	-	expression tag
Ile 470	-	expression tag
Leu 471	-	expression tag
His 472	-	expression tag
Arg 473	-	expression tag
Leu 474	-	expression tag
Leu 475	-	expression tag
Gln 476	-	expression tag
Asp 477	-	expression tag
Ser 478	-	expression tag
Ser 479	-	expression tag
Ser 480	-	expression tag

B, F: 293 - 528 (UniProt: P28702)

PDB	External Database	Details
His 292	-	expression tag
Met 293	Gly 293	engineered mutation
Gly 529	-	expression tag
Ser 530	-	expression tag
Gly 531	-	expression tag
Ser 532	-	expression tag
Gly 533	-	expression tag
Ser 534	-	expression tag
His 535	-	expression tag
Lys 536	-	expression tag
Ile 537	-	expression tag
Leu 538	-	expression tag
His 539	-	expression tag
Arg 540	-	expression tag
Leu 541	-	expression tag
Leu 542	-	expression tag
Gln 543	-	expression tag
Asp 544	-	expression tag
Ser 545	-	expression tag
Ser 546	-	expression tag
Ser 547	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	121418.9
Non-Polymers*	Number of molecules	2
	Total formula weight	963.0
All*	Total formula weight	122381.9

*Water molecules are not included.