3IVH

Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents

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)	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	A	N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide	non-polymer		472.6	1	Chemie (1LI)
3		water	water		18.0	249	Chemie (HOH)

Sequence modifications

A: 57 - 453 (UniProt: P56817)

PDB	External Database	Details
Met 56	-	expression tag
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	1
	Total formula weight	472.6
All*	Total formula weight	45917.7

*Water molecules are not included.