4FCO

Crystal structure of bace1 with its inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Beta-secretase 1	polymer	433	48222.9	1	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	B, C, D (A)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
3	E (A)	N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide	non-polymer		740.0	1	Chemie (0U4)
4	F, G (A)	UREA	non-polymer		60.1	2	Chemie (URE)
5	H (A)	water	water		18.0	440	Chemie (HOH)

Sequence modifications

A: 30 - 441 (UniProt: P56817)

PDB	External Database	Details
Met 9	-	expression tag
Gly 10	-	expression tag
Ser 11	-	expression tag
Ser 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
Ser 19	-	expression tag
Ala 20	-	expression tag
Gly 21	-	expression tag
Glu 22	-	expression tag
Asn 23	-	expression tag
Leu 24	-	expression tag
Tyr 25	-	expression tag
Phe 26	-	expression tag
Gln 27	-	expression tag
Gly 28	-	expression tag
Thr 29	-	expression tag
Ala 123	Lys 136	engineered mutation
Ala 125	Glu 138	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	48222.9
Non-Polymers*	Number of molecules	6
	Total formula weight	1148.3
All*	Total formula weight	49371.2

*Water molecules are not included.