4DVF

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, B (A, B)	Beta-secretase 1	polymer	433	48222.9	2	UniProt (P56817) Pfam (PF00026)	Homo sapiens (human)	BACE1, 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	C, D (C, D)	METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE	polymer	7	1010.2	2	BIRD (PRD_000899)	synthetic construct
3	E, F, G, H (A, B, C, D)	water	water		18.0	532	Chemie (HOH)

Sequence modifications

A, B: -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	4
	Total formula weight	98466.3
All*	Total formula weight	98466.3

*Water molecules are not included.