4FSL

Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide

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
D	0004190	molecular_function	aspartic-type endopeptidase activity
D	0006508	biological_process	proteolysis
D	0016020	cellular_component	membrane
E	0004190	molecular_function	aspartic-type endopeptidase activity
E	0006508	biological_process	proteolysis
E	0016020	cellular_component	membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	18
Details	BINDING SITE FOR RESIDUE 0VB A 501

Chain	Residue
A	LEU78
A	TYR246
A	ILE274
A	ASP276
A	GLY278
A	THR279
A	ARG283
A	THR377
A	VAL380
A	IOD502
A	ASP80
A	GLY82
A	TYR119
A	GLN121
A	GLY122
A	LYS155
A	PHE156
A	ILE158

---

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

Chain	Residue
A	THR279
A	ASN281
A	ARG283
A	0VB501

---

site_id	AC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD A 503

Chain	Residue
A	TYR116
A	PRO177

---

site_id	AC4
Number of Residues	18
Details	BINDING SITE FOR RESIDUE 0VB B 501

Chain	Residue
B	ASP80
B	GLY82
B	SER83
B	TYR119
B	GLN121
B	GLY122
B	LYS155
B	PHE156
B	ILE158
B	TRP163
B	TYR246
B	ILE274
B	ASP276
B	THR279
B	ARG283
B	THR377
B	VAL380
B	HOH722

---

site_id	AC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD B 502

Chain	Residue
B	ASN281
B	ARG283

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD B 503

Chain	Residue
B	TYR116
B	PRO177

---

site_id	AC7
Number of Residues	17
Details	BINDING SITE FOR RESIDUE 0VB D 501

Chain	Residue
D	LEU78
D	ASP80
D	TYR119
D	THR120
D	GLN121
D	LYS155
D	PHE156
D	ILE158
D	TRP163
D	TYR246
D	ILE274
D	ASP276
D	GLY278
D	THR279
D	ARG283
D	THR377
D	VAL380

---

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD D 502

Chain	Residue
D	ASN281
D	ARG283

---

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD D 503

Chain	Residue
D	TYR116
D	PRO177

---

site_id	BC1
Number of Residues	17
Details	BINDING SITE FOR RESIDUE 0VB E 501

Chain	Residue
E	LEU78
E	ASP80
E	GLY82
E	TYR119
E	GLN121
E	LYS155
E	PHE156
E	ILE158
E	TRP163
E	TYR246
E	ILE274
E	ASP276
E	GLY278
E	THR279
E	ARG283
E	THR377
E	VAL380

---

site_id	BC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD E 502

Chain	Residue
E	ASN281
E	ARG283

---

site_id	BC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IOD E 503

Chain	Residue
E	TYR116
E	PRO177

---

site_id	BC4
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IOD E 504

Chain	Residue
E	LYS123

---

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	ILE77-VAL88

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	ACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10094

Chain	Residue	Details
A	ASP80
A	ASP276
B	ASP80
B	ASP276
D	ASP80
D	ASP276
E	ASP80
E	ASP276

---

site_id	SWS_FT_FI2
Number of Residues	28
Details	MOD_RES: N6-acetyllysine => ECO:0000269|PubMed:17425515, ECO:0000269|PubMed:19011241

Chain	Residue	Details
A	LYS113
B	LYS266
B	LYS272
B	LYS286
B	LYS287
B	LYS294
D	LYS113
D	LYS262
D	LYS266
D	LYS272
D	LYS286
A	LYS262
D	LYS287
D	LYS294
E	LYS113
E	LYS262
E	LYS266
E	LYS272
E	LYS286
E	LYS287
E	LYS294
A	LYS266
A	LYS272
A	LYS286
A	LYS287
A	LYS294
B	LYS113
B	LYS262

---

site_id	SWS_FT_FI3
Number of Residues	16
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255

Chain	Residue	Details
A	ASN140
D	ASN159
D	ASN210
D	ASN341
E	ASN140
E	ASN159
E	ASN210
E	ASN341
A	ASN159
A	ASN210
A	ASN341
B	ASN140
B	ASN159
B	ASN210
B	ASN341
D	ASN140

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