5KR8

(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Beta-secretase 1	polymer	455	50220.5	1	UniProt (P56817) Pfam (PF00026)	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	B (A)	IODIDE ION	non-polymer		126.9	1	Chemie (IOD)
3	C (A)	(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine	non-polymer		337.4	1	Chemie (6WE)
4	D (A)	water	water		18.0	106	Chemie (HOH)

Sequence modifications

A: 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	1
	Total formula weight	50220.5
Non-Polymers*	Number of molecules	2
	Total formula weight	464.3
All*	Total formula weight	50684.8

*Water molecules are not included.