6V9S

Structure-based development of subtype-selective orexin 1 receptor antagonists

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Orexin receptor type 1,GlgA glycogen synthase chimera	polymer	553	62743.1	1	UniProt (O43613) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692)	Homo sapiens (Human)	Ox1R,Hypocretin receptor type 1,Glycogen synthase
2	B (A)	[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone	non-polymer		493.0	1	Chemie (JHC)
3	C (A)	CHOLESTEROL	non-polymer		386.7	1	Chemie (CLR)
4	D (A)	OLEIC ACID	non-polymer		282.5	1	Chemie (OLA)

Sequence modifications

A: 1 - 246 (UniProt: O43613)

PDB	External Database	Details
Asp -7	-	expression tag
Tyr -6	-	expression tag
Lys -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Asp -1	-	expression tag
Ala 0	-	expression tag
Lys 133	Ala 133	conflict

A: 1001 - 1196 (UniProt: Q9V2J8)
A: 288 - 380 (UniProt: O43613)

PDB	External Database	Details
Ile 319	Val 319	conflict
His 381	-	expression tag
His 382	-	expression tag
His 383	-	expression tag
His 384	-	expression tag
His 385	-	expression tag
His 386	-	expression tag
His 387	-	expression tag
His 388	-	expression tag
His 389	-	expression tag
His 390	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	62743.1
Non-Polymers*	Number of molecules	3
	Total formula weight	1162.1
All*	Total formula weight	63905.2

*Water molecules are not included.