4JOO

Spirocyclic 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	2	Chemie (NI)
3	A	(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one	non-polymer		338.2	1	Chemie (1M4)
4		water	water		18.0	332	Chemie (HOH)

Sequence modifications

A: 44 - 440 (UniProt: P56817)

PDB	External Database	Details
Met 43	-	expression tag
Arg 441	-	expression tag
Ser 442	-	expression tag
His 443	-	expression tag
His 444	-	expression tag
His 445	-	expression tag
His 446	-	expression tag
His 447	-	expression tag
His 448	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	45445.1
Non-Polymers*	Number of molecules	3
	Total formula weight	455.6
All*	Total formula weight	45900.7

*Water molecules are not included.