9ATV

X-ray co-crystal structure of NCGC00685960 / NCATS-SM9335 in NNMT

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 (A, B, C)	Nicotinamide N-methyltransferase	polymer	283	31466.0	3	UniProt (P40261) Pfam (PF01234)	Homo sapiens (human)
2	D, E, F (A, B, C)	(8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one	non-polymer		421.5	3	Chemie (A1AF6)
3	G, H, I (A, B, C)	water	water		18.0	95	Chemie (HOH)

Sequence modifications

A, B, C: 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	3
	Total formula weight	94398.1
Non-Polymers*	Number of molecules	3
	Total formula weight	1264.6
All*	Total formula weight	95662.7

*Water molecules are not included.