4B0Q

Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold

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	17
Details	BINDING SITE FOR RESIDUE GMF A 1385

Chain	Residue
A	SER10
A	ILE110
A	TRP115
A	ILE118
A	ASP228
A	SER229
A	GLY230
A	THR231
A	HOH2319
A	GLY11
A	GLN12
A	GLY13
A	LEU30
A	ASP32
A	SER35
A	TRP76
A	PHE108

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site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ACT A 1386

Chain	Residue
A	ALA43
A	PRO44
A	HIS45
A	ILE102
A	THR103
A	SER105
A	PHE109

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACT A 1387

Chain	Residue
A	GLY230
A	THR231
A	THR232
A	HOH2202
A	HOH2203

---

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE ACT A 1388

Chain	Residue
A	LEU188
A	TRP189

---

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

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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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