5V56

2.9A XFEL structure of the multi-domain human smoothened receptor (with E194M mutation) 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	Smoothened homolog,Flavodoxin,Smoothened homolog	polymer	653	72576.6	2	UniProt (Q99835) UniProt (P00323) Pfam (PF01392) Pfam (PF01534) Pfam (PF00258) In PDB	Homo sapiens (Human)	SMO,Protein Gx
2	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	A, B	FLAVIN MONONUCLEOTIDE	non-polymer		456.3	2	Chemie (FMN)
4	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)

Sequence modifications

A, B: 53 - 433 (UniProt: Q99835)

PDB	External Database	Details
Met 194	Glu 194	engineered mutation

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	145153.2
Non-Polymers*	Number of molecules	5
	Total formula weight	2212.9
All*	Total formula weight	147366.1

*Water molecules are not included.