6CHH

Structure of human NNMT in complex with bisubstrate inhibitor MS2756

Replaces:  6B1A

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	283	31466.0	4	UniProt (P40261) Pfam (PF01234)	Homo sapiens (Human)
2	E, H, I, J (A, B, C, D)	(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid	non-polymer		528.6	4	Chemie (F0P)
3	F, G (B)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4	K, L, M, N (A, B, C, D)	water	water		18.0	226	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	6
	Total formula weight	2238.4
All*	Total formula weight	128102.5

*Water molecules are not included.