Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

2G94

Crystal structure of beta-secretase bound to a potent and highly selective 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
D	0004190	molecular_function	aspartic-type endopeptidase activity
D	0006508	biological_process	proteolysis
D	0016020	cellular_component	membrane

Functional Information from PDB Data

site_id	AC1
Number of Residues	20
Details	BINDING SITE FOR RESIDUE ZPQ A 1001

Chain	Residue
A	GLY11
A	TYR198
A	ASP228
A	SER229
A	GLY230
A	THR231
A	THR232
A	ARG235
A	HOH1015
A	HOH1073
A	HOH1193
A	GLY13
A	HOH1197
A	LEU30
A	ASP32
A	GLY34
A	PRO70
A	TYR71
A	THR72
A	GLN73

site_id	AC2
Number of Residues	21
Details	BINDING SITE FOR RESIDUE ZPQ B 2001

Chain	Residue
B	GLY11
B	GLY13
B	LEU30
B	ASP32
B	GLY34
B	PRO70
B	TYR71
B	THR72
B	GLN73
B	TYR198
B	ASP228
B	SER229
B	GLY230
B	THR231
B	THR232
B	ARG235
B	HOH2018
B	HOH2032
B	HOH2109
B	HOH2129
B	HOH2209

site_id	AC3
Number of Residues	20
Details	BINDING SITE FOR RESIDUE ZPQ C 3001

Chain	Residue
C	GLY11
C	GLY13
C	LEU30
C	ASP32
C	GLY34
C	PRO70
C	TYR71
C	THR72
C	GLN73
C	ILE126
C	TYR198
C	ASP228
C	SER229
C	GLY230
C	THR231
C	THR232
C	ARG235
C	HOH3017
C	HOH3024
C	HOH3235

site_id	AC4
Number of Residues	19
Details	BINDING SITE FOR RESIDUE ZPQ D 4001

Chain	Residue
D	GLY11
D	GLY13
D	LEU30
D	ASP32
D	GLY34
D	PRO70
D	TYR71
D	THR72
D	GLN73
D	TYR198
D	ASP228
D	SER229
D	GLY230
D	THR231
D	THR232
D	ARG235
D	HOH4017
D	HOH4023
D	HOH4131

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	1364
Details	Domain: {"description":"Peptidase A1","evidences":[{"source":"PROSITE-ProRule","id":"PRU01103","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	8
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10094","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	28
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_FI4
Number of Residues	16
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	CSA1
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
A	THR231
A	ASP228
A	SER35
A	ASP32

site_id	CSA10
Number of Residues	3
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
B	ASP228
B	SER35
B	ASP32

site_id	CSA11
Number of Residues	3
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
C	ASP228
C	SER35
C	ASP32

site_id	CSA12
Number of Residues	3
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
D	ASP228
D	SER35
D	ASP32

site_id	CSA13
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
A	ASP228
A	SER35
A	TYR71
A	ASP32

site_id	CSA14
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
B	ASP228
B	SER35
B	TYR71
B	ASP32

site_id	CSA15
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
C	ASP228
C	SER35
C	TYR71
C	ASP32

site_id	CSA16
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
D	ASP228
D	SER35
D	TYR71
D	ASP32

site_id	CSA17
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
A	THR231
A	ASP228
A	ASP32
A	THR33

site_id	CSA18
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
B	THR231
B	ASP228
B	ASP32
B	THR33

site_id	CSA19
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
C	THR231
C	ASP228
C	ASP32
C	THR33

site_id	CSA2
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
B	THR231
B	ASP228
B	SER35
B	ASP32

site_id	CSA20
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
D	THR231
D	ASP228
D	ASP32
D	THR33

site_id	CSA21
Number of Residues	2
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
A	ASP228
A	ASP32

site_id	CSA22
Number of Residues	2
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
B	ASP228
B	ASP32

site_id	CSA23
Number of Residues	2
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
C	ASP228
C	ASP32

site_id	CSA24
Number of Residues	2
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
D	ASP228
D	ASP32

site_id	CSA3
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
C	THR231
C	ASP228
C	SER35
C	ASP32

site_id	CSA4
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
D	THR231
D	ASP228
D	SER35
D	ASP32

site_id	CSA5
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
A	ASP228
A	SER229
A	ASP32
A	THR33

site_id	CSA6
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
B	ASP228
B	SER229
B	ASP32
B	THR33

site_id	CSA7
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
C	ASP228
C	SER229
C	ASP32
C	THR33

site_id	CSA8
Number of Residues	4
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
D	ASP228
D	SER229
D	ASP32
D	THR33

site_id	CSA9
Number of Residues	3
Details	Annotated By Reference To The Literature 1am5

Chain	Residue	Details
A	ASP228
A	SER35
A	ASP32

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)