3OHF

Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide

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)	Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Membrane-associated aspartic protease 2, Memapsin-2, Aspartyl protease 2, Asp 2, ASP2
2	C, F (A, B)	N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide	non-polymer		598.8	2	Chemie (3HF)
3	D, G (A, B)	IODIDE ION	non-polymer		126.9	2	Chemie (IOD)
4	E, H (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
5	I, J (A, B)	water	water		18.0	802	Chemie (HOH)

Sequence modifications

A, B: 1 - 441 (UniProt: P56817)

PDB	External Database	Details
Met -13	-	expression tag
Ala -12	-	expression tag
Ser -11	-	expression tag
Met -10	-	expression tag
Thr -9	-	expression tag
Gly -8	-	expression tag
Gly -7	-	expression tag
Gln -6	-	expression tag
Gln -5	-	expression tag
Met -4	-	expression tag
Gly -3	-	expression tag
Arg -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	100441.0
Non-Polymers*	Number of molecules	6
	Total formula weight	1635.5
All*	Total formula weight	102076.5

*Water molecules are not included.