7FEE

Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Cannabinoid receptor 1,GlgA glycogen synthase	polymer	559	63564.3	1	UniProt (P21554) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692) In PDB	Homo sapiens (human)	CB-R,CB1,CANN6,Glycogen synthase
2	A	CHOLESTEROL	non-polymer		386.7	2	Chemie (CLR)
3	A	2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol	non-polymer		376.6	1	Chemie (9GF)
4	A	6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole	non-polymer		362.4	1	Chemie (7IC)
5	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
6	A	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
7	A	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	2	Chemie (OLC)
8	A	OLEIC ACID	non-polymer		282.5	4	Chemie (OLA)
9		water	water		18.0	18	Chemie (HOH)

Sequence modifications

A: 67 - 82 (UniProt: P21554)

PDB	External Database	Details
Met 42	-	expression tag
Lys 43	-	expression tag
Thr 44	-	expression tag
Ile 45	-	expression tag
Ile 46	-	expression tag
Ala 47	-	expression tag
Leu 48	-	expression tag
Ser 49	-	expression tag
Tyr 50	-	expression tag
Ile 51	-	expression tag
Phe 52	-	expression tag
Cys 53	-	expression tag
Leu 54	-	expression tag
Val 55	-	expression tag
Phe 56	-	expression tag
Ala 57	-	expression tag
Asp 58	-	expression tag
Tyr 59	-	expression tag
Lys 60	-	expression tag
Asp 61	-	expression tag
Asp 62	-	expression tag
Asp 63	-	expression tag
Asp 64	-	expression tag
Ala 65	-	expression tag
Met 66	-	expression tag

A: 90 - 305 (UniProt: P21554)

PDB	External Database	Details
Glu 83	-	linker
Asn 84	-	linker
Leu 85	-	linker
Tyr 86	-	linker
Phe 87	-	linker
Gln 88	-	linker
Gly 89	-	linker
Lys 203	Ser 203	engineered mutation
Ala 210	Thr 210	engineered mutation
Lys 273	Glu 273	engineered mutation
Val 283	Thr 283	engineered mutation

A: 1001 - 1196 (UniProt: Q9V2J8)
A: 333 - 414 (UniProt: P21554)

PDB	External Database	Details
Glu 340	Arg 340	engineered mutation
Asp 393	Asn 393	engineered mutation
Glu 415	-	expression tag
Asn 416	-	expression tag
Leu 417	-	expression tag
Tyr 418	-	expression tag
Phe 419	-	expression tag
Gln 420	-	expression tag
Gly 421	-	expression tag
His 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

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	63564.3
Non-Polymers*	Number of molecules	16
	Total formula weight	3935.9
All*	Total formula weight	67500.2

*Water molecules are not included.