7BLE

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3)

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	S-ADENOSYL-L-HOMOCYSTEINE	non-polymer		384.4	4	Chemie (SAH)
3	A, B, C, D	3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine	non-polymer		201.3	4	Chemie (U1W)
4		water	water		18.0	274	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	8
	Total formula weight	2342.7
All*	Total formula weight	128206.8

*Water molecules are not included.