3UQP

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 (B)	METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE	polymer	8	1007.2	1	BIRD (PRD_000892)	synthetic construct
3	C, D (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	E, F (A, B)	water	water		18.0	352	Chemie (HOH)

Sequence modifications

A: 30 - 393 (UniProt: P56817)

PDB	External Database	Details
Met 9	-	expression tag
Gly 10	-	expression tag
Ser 11	-	expression tag
Ser 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
Ser 19	-	expression tag
Ala 20	-	expression tag
Gly 21	-	expression tag
Glu 22	-	expression tag
Asn 23	-	expression tag
Leu 24	-	expression tag
Tyr 25	-	expression tag
Phe 26	-	expression tag
Gln 27	-	expression tag
Gly 28	-	expression tag
Thr 29	-	expression tag
Ala 75	Lys 136	engineered mutation
Ala 77	Glu 138	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	49230.1
Non-Polymers*	Number of molecules	2
	Total formula weight	192.1
All*	Total formula weight	49422.3

*Water molecules are not included.