9B9Y

Structural mechanism of CB1R binding to peripheral and biased 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 (R)	Cannabinoid receptor 1,Glycogen synthase	polymer	535	60728.1	1	UniProt (P21554) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692)	Homo sapiens (human)	CB-R,CB1,CANN6
2	B (N)	CNb36	polymer	128	14061.5	1		Lama glama (llama)
3	C (R)	N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide	non-polymer		516.0	1	Chemie (7DY)

Sequence modifications

R: 96 - 301 (UniProt: P21554)

PDB	External Database	Details
Asp 63	-	expression tag
Tyr 64	-	expression tag
Lys 65	-	expression tag
Asp 66	-	expression tag
Asp 67	-	expression tag
Asp 68	-	expression tag
Asp 69	-	expression tag
Ala 70	-	expression tag
Met 71	-	expression tag
Asp 72	-	expression tag
Gln 73	-	expression tag
Val 74	-	expression tag
Asn 75	-	expression tag
Ile 76	-	expression tag
Thr 77	-	expression tag
Glu 78	-	expression tag
Phe 79	-	expression tag
Tyr 80	-	expression tag
Asn 81	-	expression tag
Lys 82	-	expression tag
Ser 83	-	expression tag
Leu 84	-	expression tag
Ser 85	-	expression tag
Ser 86	-	expression tag
Phe 87	-	expression tag
Glu 88	-	expression tag
Asn 89	-	expression tag
Leu 90	-	expression tag
Tyr 91	-	expression tag
Phe 92	-	expression tag
Gln 93	-	expression tag
Gly 94	-	expression tag
Gly 95	-	expression tag
Lys 203	Ser 203	conflict
Ala 210	Thr 210	conflict
Lys 273	Glu 273	conflict
Val 283	Thr 283	conflict

R: 1001 - 1196 (UniProt: Q9V2J8)
R: 333 - 416 (UniProt: P21554)

PDB	External Database	Details
Glu 340	Arg 340	conflict
Asn 417	-	expression tag
Leu 418	-	expression tag
Tyr 419	-	expression tag
Phe 420	-	expression tag
Gln 421	-	expression tag
Gly 422	-	expression tag
His 423	-	expression tag
His 424	-	expression tag
His 425	-	expression tag
His 426	-	expression tag
His 427	-	expression tag
His 428	-	expression tag
His 429	-	expression tag
His 430	-	expression tag
His 431	-	expression tag
His 432	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	74789.6
Non-Polymers*	Number of molecules	1
	Total formula weight	516.0
All*	Total formula weight	75305.6

*Water molecules are not included.