6OD6

Structure of BACE-1 in complex with Ligand 13

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C	Beta-secretase 1	polymer	432	48111.1	3	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, B, C	N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide	non-polymer		388.4	3	Chemie (M7D)
3	B	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4		water	water		18.0	364	Chemie (HOH)

Sequence modifications

A, B, C: -39 - 385 (UniProt: P56817)

PDB	External Database	Details
Met -46	-	expression tag
His -45	-	expression tag
His -44	-	expression tag
His -43	-	expression tag
His -42	-	expression tag
His -41	-	expression tag
His -40	-	expression tag
Thr -5	Arg 56	conflict
Thr -4	Arg 57	conflict

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	144333.4
Non-Polymers*	Number of molecules	4
	Total formula weight	1257.3
All*	Total formula weight	145590.7

*Water molecules are not included.