7EU5

Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107

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 (A, B, C, D)	Nicotinamide N-methyltransferase	polymer	281	31236.7	4	UniProt (P40261) Pfam (PF01234)	Homo sapiens (Human)
2	E, G, I, K (A, B, C, D)	S-ADENOSYL-L-HOMOCYSTEINE	non-polymer		384.4	4	Chemie (SAH)
3	F, H, J, L (A, B, C, D)	6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine	non-polymer		205.2	4	Chemie (JDL)
4	M, N, O, P (A, B, C, D)	water	water		18.0	43	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 261 (UniProt: P40261)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 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	124946.9
Non-Polymers*	Number of molecules	8
	Total formula weight	2358.6
All*	Total formula weight	127305.4

*Water molecules are not included.