4N9E

Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Nicotinamide phosphoribosyltransferase	polymer	501	56942.4	2	UniProt (P43490) Pfam (PF18127) Pfam (PF04095)	Homo sapiens (human)	NAmPRTase, Nampt, Pre-B-cell colony-enhancing factor 1, Pre-B cell-enhancing factor, Visfatin
2	C, S (A, B)	1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide	non-polymer		439.5	2	Chemie (2HL)
3	D, T (A, B)	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4)
4	AA, BA, E, F, G... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	20	Chemie (EDO)
5	Q, R (A)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	2	Chemie (DTT)
6	CA, DA (A, B)	water	water		18.0	1045	Chemie (HOH)

Sequence modifications

A, B: 1 - 491 (UniProt: P43490)

PDB	External Database	Details
Leu 492	-	expression tag
Glu 493	-	expression tag
His 494	-	expression tag
His 495	-	expression tag
His 496	-	expression tag
His 497	-	expression tag
His 498	-	expression tag
His 499	-	expression tag
His 500	-	expression tag
His 501	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	113884.8
Non-Polymers*	Number of molecules	26
	Total formula weight	2618.8
All*	Total formula weight	116503.6

*Water molecules are not included.