6O3C

Crystal structure of active Smoothened bound to SAG21k, cholesterol, and NbSmo8

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Smoothened homolog	polymer	525	58788.3	1	UniProt (P56726) Pfam (PF01392) Pfam (PF01534) In PDB	Mus musculus (Mouse)	SMO
2	B	NbSmo8	polymer	128	14233.7	1		Lama glama
3	A	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
4	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	A	(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	6	Chemie (OLB)
6	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
7	A	3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide	non-polymer		556.1	1	Chemie (LKD)
8	A	CHOLESTEROL	non-polymer		386.7	2	Chemie (CLR)
9		water	water		18.0	3	Chemie (HOH)

Sequence modifications

A: 64 - 566 (UniProt: P56726)

PDB	External Database	Details
Asp 42	-	expression tag
Tyr 43	-	expression tag
Lys 44	-	expression tag
Asp 45	-	expression tag
Asp 46	-	expression tag
Asp 47	-	expression tag
Asp 48	-	expression tag
Ala 49	-	expression tag
Gly 50	-	expression tag
Ser 51	-	expression tag
Glu 52	-	expression tag
Asn 53	-	expression tag
Leu 54	-	expression tag
Tyr 55	-	expression tag
Phe 56	-	expression tag
Gln 57	-	expression tag
Gly 58	-	expression tag
Ser 59	-	expression tag
Gly 60	-	expression tag
Ser 61	-	expression tag
Pro 62	-	expression tag
Arg 63	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73022.0
Non-Polymers*	Number of molecules	13
	Total formula weight	4029.0
All*	Total formula weight	77051.0

*Water molecules are not included.