7TRB

CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Bile acid receptor	polymer	251	29197.5	2	UniProt (Q96RI1) Pfam (PF00104) In PDB	Homo sapiens (human)	Farnesoid X-activated receptor,Farnesol receptor HRR-1,Nuclear receptor subfamily 1 group H member 4,Retinoid X receptor-interacting protein 14,RXR-interacting protein 14
2	C, D	co-activator	polymer	14	1790.0	2	UniProt (by SIFTS) (Q15788) In PDB	Homo sapiens
3	A, B	(1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide	non-polymer		643.7	2	Chemie (IUS)
4		water	water		18.0	13	Chemie (HOH)

Sequence modifications

A, B: 248 - 476 (UniProt: Q96RI1)

PDB	External Database	Details
Met 226	-	expression tag
Gly 227	-	expression tag
Ser 228	-	expression tag
Ser 229	-	expression tag
His 230	-	expression tag
His 231	-	expression tag
His 232	-	expression tag
His 233	-	expression tag
His 234	-	expression tag
His 235	-	expression tag
Ser 236	-	expression tag
Ser 237	-	expression tag
Gly 238	-	expression tag
Glu 239	-	expression tag
Thr 240	-	expression tag
Val 241	-	expression tag
Arg 242	-	expression tag
Phe 243	-	expression tag
Gln 244	-	expression tag
Gly 245	-	expression tag
His 246	-	expression tag
Met 247	-	expression tag
Ala 281	Glu 291	conflict
Ala 354	Glu 364	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	61975.0
Non-Polymers*	Number of molecules	2
	Total formula weight	1287.4
All*	Total formula weight	63262.4

*Water molecules are not included.