7NBJ

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the bisubstrate-like inhibitor (1)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Nicotinamide N-methyltransferase	polymer	283	31466.0	4	UniProt (P40261) Pfam (PF01234) In PDB	Homo sapiens (Human)
2	A, B, C, D	2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one	non-polymer		455.6	4	Chemie (U7H)
3	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4		water	water		18.0	656	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 264 (UniProt: P40261)

PDB	External Database	Details
Met -18	-	initiating methionine
Gly -17	-	expression tag
Ser -16	-	expression tag
Ser -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
Ser -8	-	expression tag
Ser -7	-	expression tag
Gly -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
Ala 100	Lys 100	engineered mutation
Ala 101	Glu 101	engineered mutation
Ala 103	Glu 103	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	125864.1
Non-Polymers*	Number of molecules	5
	Total formula weight	1914.3
All*	Total formula weight	127778.4

*Water molecules are not included.