6BN6

IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS

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 ROR-gamma	polymer	265	30711.5	2	UniProt (P51449) Pfam (PF00104)	Homo sapiens (Human)	Nuclear receptor RZR-gamma,Nuclear receptor subfamily 1 group F member 3,RAR-related orphan receptor C,Retinoid-related orphan receptor-gamma
2	C, E (A, B)	2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide	non-polymer		604.6	2	Chemie (XGH)
3	D, F, G (A, B)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	H, I (A, B)	water	water		18.0	59	Chemie (HOH)

Sequence modifications

A, B: 265 - 508 (UniProt: P51449)

PDB	External Database	Details
Met 244	-	initiating methionine
Gly 245	-	expression tag
Ser 246	-	expression tag
Ser 247	-	expression tag
His 248	-	expression tag
His 249	-	expression tag
His 250	-	expression tag
His 251	-	expression tag
His 252	-	expression tag
His 253	-	expression tag
Ser 254	-	expression tag
Ser 255	-	expression tag
Gly 256	-	expression tag
Leu 257	-	expression tag
Val 258	-	expression tag
Pro 259	-	expression tag
Arg 260	-	expression tag
Gly 261	-	expression tag
Ser 262	-	expression tag
His 263	-	expression tag
Met 264	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	61422.9
Non-Polymers*	Number of molecules	5
	Total formula weight	1497.3
All*	Total formula weight	62920.2

*Water molecules are not included.