4I12

Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors

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)	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-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one	non-polymer		521.1	1	Chemie (1BC)
3	A	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
4	A	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
5		water	water		18.0	161	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	6
	Total formula weight	763.3
All*	Total formula weight	46208.4

*Water molecules are not included.