2G71

Structure of hPNMT with inhibitor 3-fluoromethyl-7-trifluoropropyl-THIQ and AdoHcy

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)	S-ADENOSYL-L-HOMOCYSTEINE	non-polymer		384.4	2	Chemie (SAH) PubChem (16760024) PubChem (193) PubChem (13792) PubChem (177678424) PubChem (189149) PubChem (439155) PubChem (25210495) PubChem (21125603) PubChem (44361184) PubChem (25203782) PubChem (46936206) PubChem (50989525) PubChem (51380914) PubChem (52224398) PubChem (57544532) PubChem (52224400) PubChem (59046843) PubChem (59170628) PubChem (59576228) PubChem (66805708) PubChem (5284331) PubChem (70689219) PubChem (70702054) PubChem (70832431) PubChem (71170554) PubChem (13231890) PubChem (6419189) PubChem (118374891) PubChem (118560068) PubChem (126969526) PubChem (129105892) PubChem (164157219) PubChem (143518505) PubChem (154578335) PubChem (163054214) PubChem (163335525)
3	D, F (A, B)	(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE	non-polymer		340.3	2	Chemie (FTS) PubChem (11349402) PubChem (11394776) PubChem (124351585)
4	G (B)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL) PubChem (753)
5	H, I (A, B)	water	water		18.0	275	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	5
	Total formula weight	1541.6
All*	Total formula weight	65233.5

*Water molecules are not included.