5L7I

Structure of human Smoothened in complex with Vismodegib

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Smoothened homolog,Soluble cytochrome b562,Smoothened homolog	polymer	638	70784.0	2	UniProt (Q99835) UniProt (P0ABE7) Pfam (PF01392) Pfam (PF01534) Pfam (PF07361)	Homo sapiens (Human)	SMO,Protein Gx,Cytochrome b-562,SMO,Protein Gx
2	C (A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
3	D, F (A, B)	2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide	non-polymer		421.3	2	Chemie (VIS)
4	E (B)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
5	G, H (B)	[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate	non-polymer		356.5	2	Chemie (MPG)

Sequence modifications

A, B: 32 - 428 (UniProt: Q99835)

PDB	External Database	Details
Phe 329	Val 329	conflict

A, B: 1016 - 1120 (UniProt: P0ABE7)

PDB	External Database	Details
Trp 1022	Met 29	conflict
Ile 1117	His 124	conflict
Leu 1121	-	linker
Glu 1122	-	linker
Arg 1123	-	linker
Ala 1124	-	linker
Arg 1125	-	linker
Ser 1126	-	linker
Thr 1127	-	linker
Leu 1128	-	linker

A, B: 1129 - 555 (UniProt: Q99835)

PDB	External Database	Details
Ala 1011	-	linker
Arg 1012	-	linker
Arg 1013	-	linker
Gln 1014	-	linker
Leu 1015	-	linker
Gly 556	-	expression tag
Thr 557	-	expression tag
Glu 558	-	expression tag
Thr 559	-	expression tag
Ser 560	-	expression tag
Gln 561	-	expression tag
Val 562	-	expression tag
Ala 563	-	expression tag
Pro 564	-	expression tag
Ala 565	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	141567.9
Non-Polymers*	Number of molecules	6
	Total formula weight	1799.9
All*	Total formula weight	143367.8

*Water molecules are not included.