4I0Z

Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE	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	2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile	non-polymer		431.9	1	Chemie (1BB)
3	A	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4		water	water		18.0	251	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	5
	Total formula weight	693.6
All*	Total formula weight	46138.7

*Water molecules are not included.