3OHH

Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Beta-secretase 1	polymer	455	50220.5	2	UniProt (P56817) Pfam (PF00026)	Homo sapiens (human)	Beta-site app cleaving enzyme 1, beta-site amyloid precursor protein cleaving enzyme 1, aspartyl protease 2, asp 2, asp2, membrane-associated aspartic protease 2, memapsin-2
2	C, G (A, B)	N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide	non-polymer		617.7	2	Chemie (3HH)
3	D, H (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	E, F, I (A, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
5	J, K (A, B)	water	water		18.0	1043	Chemie (HOH)

Sequence modifications

A, B: 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	2
	Total formula weight	100441.0
Non-Polymers*	Number of molecules	7
	Total formula weight	1703.8
All*	Total formula weight	102144.8

*Water molecules are not included.