3MSJ

Structure of bace (beta secretase) in complex with inhibitor

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	10
Details	BINDING SITE FOR RESIDUE EV3 A 393

Chain	Residue
A	ASP32
A	HOH613
A	GLY34
A	VAL69
A	TYR71
A	TRP76
A	ILE226
A	ASP228
A	GOL398
A	GOL399

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 394

Chain	Residue
A	ASP4
A	ASN5
A	ARG7
A	HOH529

---

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 395

Chain	Residue
A	THR231
A	THR232
A	ASN233
A	ARG235
A	SER325
A	GOL399
A	HOH466

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 396

Chain	Residue
A	ASN209
A	GLY210
A	VAL282
A	HOH583
C	ASN209
C	ARG366

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 397

Chain	Residue
A	LYS218
A	GLU219
A	TYR222
A	TYR384
A	HOH622

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 398

Chain	Residue
A	LEU30
A	PHE108
A	ILE118
A	GLY230
A	EV3393
A	GOL399

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 399

Chain	Residue
A	THR231
A	ARG235
A	VAL332
A	EV3393
A	GOL395
A	GOL398

---

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 400

Chain	Residue
A	SER187
A	LEU188
A	HOH634
C	ARG64

---

site_id	AC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EV3 B 393

Chain	Residue
B	ASP32
B	GLY34
B	TYR71
B	TRP76
B	ILE226
B	ASP228
B	GOL401

---

site_id	BC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL B 394

Chain	Residue
A	ASN98
A	SER132
A	GLU134
B	PHE-1
B	SER-2
B	VAL0
B	GLU1
B	HOH536
B	HOH613

---

site_id	BC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL B 395

Chain	Residue
B	SER86
B	ILE87
B	PRO88
B	ASN92
B	VAL93
B	THR94
B	HOH446
B	HOH640

---

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL B 396

Chain	Residue
B	VAL3
B	ASP4
B	ASN5
B	HIS89

---

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL B 397

Chain	Residue
B	LYS9
B	GLY11
B	GLY13
B	VAL170
B	THR232
B	GLU339

---

site_id	BC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL B 398

Chain	Residue
B	THR19
B	VAL20
B	GLY21
B	SER22
B	PRO24
B	LEU84
B	SER86
B	THR94

---

site_id	BC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL B 399

Chain	Residue
B	GLU77
B	GLU104
B	SER105
B	HOH544
C	ASP131

---

site_id	BC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL B 400

Chain	Residue
B	LYS214
B	MET215
B	TYR220
B	HOH552
B	HOH600
B	VAL204
B	ARG205
B	VAL206
B	ASP212

---

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL B 401

Chain	Residue
B	LEU30
B	PHE108
B	EV3393

---

site_id	BC9
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EV3 C 393

Chain	Residue
C	ASP32
C	GLY34
C	TYR71
C	TRP76
C	PHE108
C	ILE226
C	ASP228

---

site_id	CC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 394

Chain	Residue
C	THR231
C	THR232
C	ASN233
C	HOH485

---

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 395

Chain	Residue
C	SER187
C	LEU188
C	TRP189
C	HOH430

---

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	9
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---