4FGX

Crystal structure of bace1 with novel 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)	Aspartyl protease 2, ASP2, 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 (B)	Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid	polymer	7	868.0	1
3	C, D, E (A)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	F (A)	UREA	non-polymer		60.1	1	Chemie (URE)
5	G (A)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
6	H, I (A, B)	water	water		18.0	462	Chemie (HOH)

Sequence modifications

A: 30 - 441 (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 123	Lys 136	engineered mutation
Ala 125	Glu 138	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	49090.9
Non-Polymers*	Number of molecules	5
	Total formula weight	454.4
All*	Total formula weight	49545.3

*Water molecules are not included.