4I12

Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors

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 1BC A 501

Chain	Residue
A	SER71
A	ILE171
A	TRP176
A	SER290
A	GLY291
A	THR292
A	THR293
A	ASN294
A	ALA396
A	GLN73
A	GLY74
A	ASP93
A	TYR132
A	GLY135
A	LYS136
A	LYS168
A	PHE169

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site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 502

Chain	Residue
A	GLU78
A	HIS110
A	HIS150
A	HOH707

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site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 503

Chain	Residue
A	GLU316
A	ASP451
A	HIS457
A	HIS459

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site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE ZN A 504

Chain	Residue
A	ASP192
A	HIS458

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site_id	AC5
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA A 505

Chain	Residue
A	ARG157

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site_id	AC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA A 506

Chain	Residue
A	SER166

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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	ILE90-VAL101

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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	ASP93
A	ASP289

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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	LYS126
A	LYS275
A	LYS279
A	LYS285
A	LYS299
A	LYS300
A	LYS307

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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	ASN153
A	ASN172
A	ASN223
A	ASN354

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