3SKF

Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide

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)	Beta-secretase 1	polymer	455	50220.5	2	UniProt (P56817) Pfam (PF00026)	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	C, E (A, B)	(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide	non-polymer		642.8	2	Chemie (PB7)
3	D, F (A, B)	IODIDE ION	non-polymer		126.9	2	Chemie (IOD)
4	G, H (A, B)	water	water		18.0	188	Chemie (HOH)

Sequence modifications

A, B: -47 - 393 (UniProt: P56817)

PDB	External Database	Details
Met -61	-	expression tag
Ala -60	-	expression tag
Ser -59	-	expression tag
Met -58	-	expression tag
Thr -57	-	expression tag
Gly -56	-	expression tag
Gly -55	-	expression tag
Gln -54	-	expression tag
Gln -53	-	expression tag
Met -52	-	expression tag
Gly -51	-	expression tag
Arg -50	-	expression tag
Gly -49	-	expression tag
Ser -48	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	100441.0
Non-Polymers*	Number of molecules	4
	Total formula weight	1539.5
All*	Total formula weight	101980.4

*Water molecules are not included.