4B00

Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004190	molecular_function	aspartic-type endopeptidase activity
A	0006508	biological_process	proteolysis
A	0016020	cellular_component	membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT A 1503

Chain	Residue
A	TYR198
A	LYS224
A	HOH2342

---

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT A 1504

Chain	Residue
A	LEU188
A	TRP189
A	HOH2204

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT A 1505

Chain	Residue
A	HOH2275
A	GLY66
A	TYR68
A	GLU77

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT A 1506

Chain	Residue
A	VAL93
A	THR94
A	ASN209

---

site_id	AC5
Number of Residues	18
Details	BINDING SITE FOR RESIDUE I6X A 1507

Chain	Residue
A	SER10
A	GLN12
A	GLY13
A	ASP32
A	SER35
A	TYR71
A	GLN73
A	TRP76
A	PHE108
A	ILE118
A	ASP228
A	SER229
A	GLY230
A	THR231
A	ALA335
A	HOH2023
A	HOH2060
A	HOH2243

---

Functional Information from PROSITE/UniProt

site_id	PS00141
Number of Residues	12
Details	ASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ILVDTGSSNFAV

Chain	Residue	Details
A	ILE29-VAL40

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10094","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	7
Details	Modified residue: {"description":"N6-acetyllysine","evidences":[{"source":"PubMed","id":"17425515","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19011241","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

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