5V57

3.0A SYN structure of the multi-domain human smoothened receptor in complex with TC114

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,Flavodoxin,Smoothened homolog	polymer	648	72149.0	2	UniProt (Q99835) UniProt (P00323) Pfam (PF01392) Pfam (PF01534) Pfam (PF00258)	Homo sapiens (Human)	SMO,Protein Gx
2	C, E (A, B)	N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide	non-polymer		539.5	2	Chemie (836)
3	D, F (A, B)	FLAVIN MONONUCLEOTIDE	non-polymer		456.3	2	Chemie (FMN)
4	G (B)	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	non-polymer		356.5	1	Chemie (OLC)

Sequence modifications

A, B: 58 - 433 (UniProt: Q99835)
A, B: 1002 - 1148 (UniProt: P00323)

PDB	External Database	Details
Ala 1002	Pro 2	engineered mutation
Trp 1098	Tyr 98	engineered mutation

A, B: 444 - 558 (UniProt: Q99835)

PDB	External Database	Details
His 559	-	expression tag
His 560	-	expression tag
His 561	-	expression tag
His 562	-	expression tag
His 563	-	expression tag
His 564	-	expression tag
His 565	-	expression tag
His 566	-	expression tag
His 567	-	expression tag
His 568	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	144298.0
Non-Polymers*	Number of molecules	5
	Total formula weight	2348.2
All*	Total formula weight	146646.3

*Water molecules are not included.