4YMQ

X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Nuclear receptor ROR-gamma	polymer	280	32442.4	1	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	B (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
3	C (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	D (A)	4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide	non-polymer		597.6	1	Chemie (ZBD)
5	E (A)	water	water		18.0	111	Chemie (HOH)

Sequence modifications

A: 260 - 507 (UniProt: P51449)

PDB	External Database	Details
Met 244	-	expression tag
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
Leu 254	-	expression tag
Val 255	-	expression tag
Pro 256	-	expression tag
Arg 257	-	expression tag
Gly 258	-	expression tag
Ser 259	-	expression tag
Gly 508	-	expression tag
Gly 509	-	expression tag
Gly 510	-	expression tag
Glu 511	-	expression tag
Lys 512	-	expression tag
His 513	-	expression tag
Lys 514	-	expression tag
Ile 515	-	expression tag
Leu 516	-	expression tag
His 517	-	expression tag
Arg 518	-	expression tag
Leu 519	-	expression tag
Leu 520	-	expression tag
Gln 521	-	expression tag
Asp 522	-	expression tag
Ser 523	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	32442.4
Non-Polymers*	Number of molecules	3
	Total formula weight	712.7
All*	Total formula weight	33155.1

*Water molecules are not included.