6O3Z

Crystal structure of RORgt with 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide (compound 1)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	RAR-related orphan receptor C isoform a variant	polymer	270	31202.0	1	UniProt (Q53FZ4) Pfam (PF00104) UniProt (by SIFTS) (P51449) In PDB	Homo sapiens (Human)	RORgt, RORc
2	A	3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide	non-polymer		462.6	1	Chemie (LKY)
3	A	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
4		water	water		18.0	94	Chemie (HOH)

Sequence modifications

A: 259 - 508 (UniProt: Q53FZ4)

PDB	External Database	Details
Gly 255	-	expression tag
Ser 256	-	expression tag
His 257	-	expression tag
Met 258	-	expression tag
Met 483	Leu 483	conflict
Gly 509	-	expression tag
Gly 510	-	expression tag
Ser 511	-	expression tag
Gly 512	-	expression tag
Asp 513	-	expression tag
His 514	-	expression tag
Lys 515	-	expression tag
Ile 516	-	expression tag
Ile 517	-	expression tag
His 518	-	expression tag
Arg 519	-	expression tag
Leu 520	-	expression tag
Leu 521	-	expression tag
Gln 522	-	expression tag
Glu 523	-	expression tag
Gly 524	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	31202.0
Non-Polymers*	Number of molecules	7
	Total formula weight	835.0
All*	Total formula weight	32037.0

*Water molecules are not included.