4R5N

8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Beta-secretase 1	polymer	406	45445.1	1	UniProt (P56817) Pfam (PF00026) In PDB	Homo sapiens (human)	Aspartyl protease 2, ASP2, Asp 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Memapsin-2, Membrane-associated aspartic protease 2
2	A	NICKEL (II) ION	non-polymer		58.7	1	Chemie (NI)
3	A	(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine	non-polymer		369.4	1	Chemie (3J9)
4		water	water		18.0	309	Chemie (HOH)

Sequence modifications

A: 57 - 453 (UniProt: P56817)

PDB	External Database	Details
Met 56	-	initiating methionine
Arg 454	-	expression tag
Ser 455	-	expression tag
His 456	-	expression tag
His 457	-	expression tag
His 458	-	expression tag
His 459	-	expression tag
His 460	-	expression tag
His 461	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	45445.1
Non-Polymers*	Number of molecules	2
	Total formula weight	428.1
All*	Total formula weight	45873.2

*Water molecules are not included.