4X2L

Crystal structure of human BACE-1 bound to Compound 6

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	415	46441.0	1	UniProt (P56817) Pfam (PF00026) In PDB	Homo sapiens (Human)	Aspartyl protease 2,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	(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	non-polymer		242.3	1	Chemie (3WP)
3	A	IODIDE ION	non-polymer		126.9	2	Chemie (IOD)
4	A	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
5	A	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
6	A	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
7		water	water		18.0	92	Chemie (HOH)

Sequence modifications

A: -15 - 393 (UniProt: P56817)

PDB	External Database	Details
His 394	-	expression tag
His 395	-	expression tag
His 396	-	expression tag
His 397	-	expression tag
His 398	-	expression tag
His 399	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	46441.0
Non-Polymers*	Number of molecules	10
	Total formula weight	974.6
All*	Total formula weight	47415.6

*Water molecules are not included.