4L7G

Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Beta-secretase 1	polymer	409	45603.2	1	UniProt (P56817) Pfam (PF00026) In PDB	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	A	(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine	non-polymer		296.3	1	Chemie (1W0)
3	A	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
4		water	water		18.0	379	Chemie (HOH)

Sequence modifications

A: -4 - 392 (UniProt: P56817)

PDB	External Database	Details
Met -7	-	expression tag
Gly -6	-	expression tag
Ser -5	-	expression tag
Gly 393	-	expression tag
Asn 394	-	expression tag
Ser 395	-	expression tag
His 396	-	expression tag
His 397	-	expression tag
His 398	-	expression tag
His 399	-	expression tag
His 400	-	expression tag
His 401	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	45603.2
Non-Polymers*	Number of molecules	2
	Total formula weight	374.5
All*	Total formula weight	45977.7

*Water molecules are not included.