7SOK

Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	C, A, B, D	NNMT protein	polymer	283	31466.0	4	UniProt (Q6FH49) Pfam (PF01234) UniProt (by SIFTS) (P40261) In PDB	Homo sapiens (Human)	Nicotinamide N-methyltransferase,isoform CRA_a
2	C, A, B, D	(2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid	non-polymer		541.0	4	Chemie (9XL)
3	C, A, B	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	8	Chemie (PEG)
4		water	water		18.0	327	Chemie (HOH)

Sequence modifications

C, A, B, D: 1 - 264 (UniProt: Q6FH49)

PDB	External Database	Details
Met -18	-	expression tag
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	12
	Total formula weight	3013.0
All*	Total formula weight	128877.1

*Water molecules are not included.