6ORR

Co-crystal structure of human NicotinamideN-Methyltransferase (NNMT) in complex with High-Affinity Alkynyl Bisubstrate Inhibitor NS1

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)	NNMT protein	polymer	283	31466.0	4	UniProt (Q6FH49) Pfam (PF01234) UniProt (by SIFTS) (P40261)	Homo sapiens (Human)	Nicotinamide N-methyltransferase,isoform CRA_a
2	E, J, K, M (A, B, C, D)	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine	non-polymer		509.5	4	Chemie (N37)
3	F, G, H, I, L (A, C)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
4	N, O, P, Q (A, B, C, D)	water	water		18.0	179	Chemie (HOH)

Sequence modifications

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

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	9
	Total formula weight	2498.5
All*	Total formula weight	128362.7

*Water molecules are not included.