21JX

Crystal structure of compound 1 bound to human Nicotinamide N-methyltransferase

This is a non-PDB format compatible entry.

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	276	30780.2	4	UniProt (P40261)	Homo sapiens (human)
2	E, F, G, H (A, B, C, D)	(3~{S})-1-(2-pyridin-2-ylethyl)-~{N}-(1,3-thiazol-2-yl)piperidine-3-carboxamide	non-polymer		316.4	4	Chemie (A1MC7)
3	I, J, K, L (A, B, C, D)	water	water		18.0	183	Chemie (HOH)

Sequence modifications

A, B, C, D: 3 - 260 (UniProt: P40261)

PDB	External Database	Details
Met -15	-	initiating methionine
Gly -14	-	expression tag
Ser -13	-	expression tag
Ser -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
Ser -5	-	expression tag
Ser -4	-	expression tag
Gly -3	-	expression tag
Leu -2	-	expression tag
Val -1	-	expression tag
Pro 0	-	expression tag
Arg 1	-	expression tag
Gly 2	-	expression tag
Ala 103	Glu 103	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	123121.0
Non-Polymers*	Number of molecules	4
	Total formula weight	1265.7
All*	Total formula weight	124386.7

*Water molecules are not included.