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

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

Chain	Residue
A	LEU188
A	TRP189
A	HOH2204

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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

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

Chain	Residue
A	VAL93
A	THR94
A	ASN209

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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

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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	ACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10094

Chain	Residue	Details
A	ASP32
A	ASP228

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site_id	SWS_FT_FI2
Number of Residues	7
Details	MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:17425515, ECO:0000269|PubMed:19011241

Chain	Residue	Details
A	LYS65
A	LYS214
A	LYS218
A	LYS224
A	LYS238
A	LYS239
A	LYS246

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site_id	SWS_FT_FI3
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255

Chain	Residue	Details
A	ASN92
A	ASN111
A	ASN162
A	ASN293

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