4MQ4

Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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)	Phenylethanolamine N-methyltransferase	polymer	289	31846.0	2	UniProt (P11086) Pfam (PF01234)	Homo sapiens (human)	PNMTase, Noradrenaline N-methyltransferase
2	C, E (A, B)	5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine	non-polymer		499.6	2	Chemie (2D5)
3	D, F (A, B)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	2	Chemie (TRS)
4	G, H (A, B)	water	water		18.0	181	Chemie (HOH)

Sequence modifications

A, B: 1 - 282 (UniProt: P11086)

PDB	External Database	Details
Glu 283	-	expression tag
His 284	-	expression tag
His 285	-	expression tag
His 286	-	expression tag
His 287	-	expression tag
His 288	-	expression tag
His 289	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	63691.9
Non-Polymers*	Number of molecules	4
	Total formula weight	1243.5
All*	Total formula weight	64935.4

*Water molecules are not included.