3U6A

Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) 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
B	0004190	molecular_function	aspartic-type endopeptidase activity
B	0006508	biological_process	proteolysis
B	0016020	cellular_component	membrane
C	0004190	molecular_function	aspartic-type endopeptidase activity
C	0006508	biological_process	proteolysis
C	0016020	cellular_component	membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 18P A 386

Chain	Residue
A	GLN12
A	GLY230
A	THR231
A	THR232
A	ALA335
A	HOH590
A	GLY13
A	LEU30
A	ASP32
A	TYR71
A	PHE108
A	ILE110
A	ASP228
A	SER229

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 387

Chain	Residue
A	LYS75
A	TRP76
A	GLU77
A	GLU104
A	SER105
A	ASP106

---

site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 A 388

Chain	Residue
A	LEU63
A	LYS65
A	LEU80
A	LEU133
A	HOH589
A	HOH788
C	SER-2
C	GLY-3

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 389

Chain	Residue
A	TRP277
A	ASN278
A	ASP363
A	PHE365
B	HOH465

---

site_id	AC5
Number of Residues	17
Details	BINDING SITE FOR RESIDUE 18P B 386

Chain	Residue
B	GLN12
B	GLY13
B	LEU30
B	ASP32
B	THR72
B	GLN73
B	PHE108
B	ILE118
B	ASP228
B	SER229
B	GLY230
B	THR231
B	THR232
B	ALA335
B	HOH449
B	HOH466
B	HOH512

---

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 B 387

Chain	Residue
B	PHE-1
B	VAL0
B	GLU1
B	MET2
B	HOH493

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 388

Chain	Residue
B	LYS75
B	TRP76
B	GLU77
B	GLU104
B	SER105
B	ASP106

---

site_id	AC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 B 389

Chain	Residue
B	GLU219
B	TYR222
C	TYR222
C	LYS238
C	LYS239
C	HOH496
C	HOH744
C	HOH745

---

site_id	AC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 B 390

Chain	Residue
B	GLY-3
B	SER-2
B	HOH647
B	HOH794
C	LEU63
C	LYS65
C	LEU80
C	LEU133

---

site_id	BC1
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 18P C 386

Chain	Residue
C	GLN12
C	GLY13
C	ASP32
C	GLY34
C	TYR71
C	THR72
C	GLN73
C	PHE108
C	ASP228
C	SER229
C	GLY230
C	THR231
C	THR232
C	ALA335

---

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 387

Chain	Residue
C	PHE-1
C	VAL0
C	GLU1
C	MET2
C	HOH569

---

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 388

Chain	Residue
C	SER105
C	ASP106
C	LYS75
C	TRP76
C	GLU104

---

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	6
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10094","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	21
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	10
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

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