5T1U

Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality

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	14
Details	binding site for residue P6U A 401

Chain	Residue
A	GLY11
A	THR231
A	THR232
A	EDO405
A	HOH522
A	HOH592
A	GLY13
A	ASP32
A	TYR71
A	PHE108
A	ILE110
A	TRP115
A	ASP228
A	GLY230

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site_id	AC2
Number of Residues	1
Details	binding site for residue IOD A 402

Chain	Residue
A	SER105

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site_id	AC3
Number of Residues	1
Details	binding site for residue IOD A 403

Chain	Residue
A	LYS107

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site_id	AC4
Number of Residues	1
Details	binding site for residue IOD A 404

Chain	Residue
A	ARG349

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site_id	AC5
Number of Residues	8
Details	binding site for residue EDO A 405

Chain	Residue
A	GLY11
A	GLN12
A	GLY13
A	TYR14
A	THR232
A	ALA335
A	P6U401
A	HOH548

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site_id	AC6
Number of Residues	6
Details	binding site for residue EDO A 406

Chain	Residue
A	ARG50
A	TYR51
A	GLN53
A	HOH530
A	HOH582
A	HOH676

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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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