3UQU

Crystal structure of BACE1 with its inhibitor

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	433	48222.9	1	UniProt (P56817) Pfam (PF00026)	Homo sapiens (human)	BACE1, Aspartyl protease 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Membrane-associated aspartic protease 2
2	B (A)	N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide	non-polymer		607.7	1	Chemie (ZPX)
3	C, D, E (A)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	F, H (A)	UREA	non-polymer		60.1	2	Chemie (URE)
5	G (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	I (A)	water	water		18.0	309	Chemie (HOH)

Sequence modifications

A: -18 - 393 (UniProt: P56817)

PDB	External Database	Details
Met -39	-	expression tag
Gly -38	-	expression tag
Ser -37	-	expression tag
Ser -36	-	expression tag
His -35	-	expression tag
His -34	-	expression tag
His -33	-	expression tag
His -32	-	expression tag
His -31	-	expression tag
His -30	-	expression tag
Ser -29	-	expression tag
Ala -28	-	expression tag
Gly -27	-	expression tag
Glu -26	-	expression tag
Asn -25	-	expression tag
Leu -24	-	expression tag
Tyr -23	-	expression tag
Phe -22	-	expression tag
Gln -21	-	expression tag
Gly -20	-	expression tag
Thr -19	-	expression tag
Ala 75	Lys 136	engineered mutation
Ala 77	Glu 138	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	48222.9
Non-Polymers*	Number of molecules	7
	Total formula weight	1051.4
All*	Total formula weight	49274.4

*Water molecules are not included.