6WS1

Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-((((2R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)propyl)amino)butanoic acid and AdoHcy (SAH)

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	294	32327.6	2	UniProt (P11086) Pfam (PF01234)	Homo sapiens (Human)	PNMTase,Noradrenaline N-methyltransferase
2	C (A)	S-ADENOSYL-L-HOMOCYSTEINE	non-polymer		384.4	1	Chemie (SAH)
3	D, E, I (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	F (A)	CADMIUM ION	non-polymer		112.4	1	Chemie (CD)
5	G (A)	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
6	H (B)	5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine	non-polymer		609.5	1	Chemie (U87)
7	J, K (A, B)	water	water		18.0	11	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
Leu -5	-	expression tag
Val -4	-	expression tag
Pro -3	-	expression tag
Arg -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	64655.2
Non-Polymers*	Number of molecules	7
	Total formula weight	1331.6
All*	Total formula weight	65986.8

*Water molecules are not included.