6PS8

XFEL MT1R structure by ligand exchange from agomelatine to 2-phenylmelatonin.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Fusion protein of Melatonin receptor type 1A and GlgA glycogen synthase	polymer	503	56597.4	1	UniProt (P48039) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692)	Homo sapiens (Human)	Mel1a receptor,Glycogen synthase,Mel1a receptor
2	B (A)	N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide	non-polymer		308.4	1	Chemie (JEY)

Sequence modifications

A: 12 - 218 (UniProt: P48039)

PDB	External Database	Details
Gly 10	-	expression tag
Thr 11	-	expression tag
Asn 73	Asp 73	engineered mutation
Phe 95	Leu 95	engineered mutation
Ala 104	Gly 104	engineered mutation
Trp 116	Phe 116	engineered mutation
Asp 124	Asn 124	engineered mutation
Leu 127	Cys 127	engineered mutation

A: 1001 - 1196 (UniProt: Q9V2J8)
A: 228 - 325 (UniProt: P48039)

PDB	External Database	Details
Phe 251	Trp 251	engineered mutation
Pro 292	Ala 292	engineered mutation
Asp 299	Asn 299	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	56597.4
Non-Polymers*	Number of molecules	1
	Total formula weight	308.4
All*	Total formula weight	56905.7

*Water molecules are not included.