Ligand ID: AEG


Drugbank ID:
DB09352
(Hydroxyamphetamine)


Indication:
Mydriatic agent (eye pupil dilatation) for diagnosis of ophthalmic nerve lesions.

Get human targets for AEG in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'AEG' AND SARS-RELATED PROTEINS ONLY

1) User may click on the DrReposER ID (the first column) to get information on the binding sites and drug molecule.
2) Click View (the second last column) to view matched residues and superposition in the NGL viewer (upper right part).
3) User may also click on the Dock (the last column) to get script for molecular docking in UCSF Chimera throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM Dock
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		1z1i 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
ASP A 216
ILE A 259
ILE A 281
GLY A 215
1.31A21.90
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		1z1j 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
LEU A 282
ASP A 216
ILE B1286
ILE A 281
1.33A21.90
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2cjr NUCLEOCAPSID PROTEIN
(SARS-COV
TW1)		4 / 5
LEU E 332
ILE F 305
ILE F 338
GLY E 322
1.17A15.32
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2fyg REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 5
LEU A  92
ASP A  91
ILE A  99
ILE A  55
1.33A14.60
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2ga6 ORF1A POLYPROTEIN
(SARSr-CoV)		4 / 5
LEU R  92
ASP R  91
ILE R  99
ILE R  55
1.25A18.28
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2gib NUCLEOCAPSID PROTEIN
(SARSr-CoV)		4 / 5
LEU B 332
ILE A 305
ILE A 338
GLY B 322
1.17A14.43
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2k7x REPLICASE
POLYPROTEIN 1AB MAIN
PROTEASE
(SARS-COV
Sino1-11)		4 / 5
LEU A 287
ILE A 281
ILE A 286
GLY A 275
1.32A15.88
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2ozk URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		4 / 5
LEU C 142
ASP C 124
ILE C 143
GLY C 125
1.26A21.43
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		4 / 5
LEU D 142
ASP D 124
ILE D 143
GLY D 125
1.24A21.20
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2xyq PUTATIVE 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		4 / 5
LEU A 161
ILE A  68
ILE A 157
GLY A 165
1.27A21.41
None
None
None
NA  A1295 (-3.8A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2xyr NSP10
(SARSr-CoV)		4 / 5
LEU B  92
ASP B  91
ILE B  99
ILE B  55
1.33A14.40
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		2xyv PUTATIVE 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		4 / 5
LEU A 161
ILE A  68
ILE A 157
GLY A 165
1.26A21.65
None
None
None
NA  A1294 (-3.7A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		3avz 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
ASP A 216
ILE A 259
ILE A 281
GLY A 215
1.30A21.90
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		3ea9 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
ASP A 216
ILE A 259
ILE A 281
GLY A 215
1.28A21.90
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		3m3t 3C-LIKE PROTEINASE
(SARSr-CoV)		4 / 5
LEU A 282
ASP A 216
ILE A 281
GLY A  -1
1.27A23.11
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		3r24 NSP10 AND NSP11
(SARSr-CoV)		4 / 5
LEU B  92
ASP B  91
ILE B  99
ILE B  55
1.23A18.28
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		3r24 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		4 / 5
LEU A 161
ILE A  68
ILE A 157
GLY A 165
1.27A21.99
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		5c8s NSP10
(SARSr-CoV)		4 / 5
LEU A  92
ASP A  91
ILE A  99
ILE A  55
1.26A15.65
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		5c8t GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		4 / 5
ASP D 352
ILE D 338
ILE D 363
GLY D 333
1.33A21.51
SAM  D 605 (-2.3A)
None
None
SAM  D 605 (-3.6A)
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		4 / 5
ASP A 352
ILE A 338
ILE A 363
GLY A 333
1.32A20.00
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		4 / 5
LEU N  92
ASP N  91
ILE N  99
ILE N  55
1.25A14.18
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		5wrg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
LEU A 597
ILE A 637
ILE A 652
GLY A 634
1.18A15.81
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		5x58 SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 5
LEU B 636
ILE B 584
ILE B 637
GLY B 634
1.26A16.07
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
LEU C 597
ILE C 637
ILE C 652
GLY C 634
1.24A15.81
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 5
LEU B 597
ILE B 637
ILE B 652
GLY B 634
1.33A16.06
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6cs2 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 5
LEU A 597
ILE A 637
ILE A 652
GLY A 634
1.21A16.06
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 5
LEU A  78
ILE A  76
ILE A  83
GLY A 311
1.26A21.32
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
LEU B 636
ILE B 584
ILE B 637
GLY B 634
1.31A16.04
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6yla LIGHT CHAIN
(Homo
sapiens)		4 / 5
LEU L  53
ILE L  81
ILE L  54
GLY L  63
1.60A
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6yla LIGHT CHAIN
(Homo
sapiens)		4 / 5
LEU C  53
ILE C  81
ILE C  54
GLY C  63
1.60A
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6yor IGG L CHAIN
(Homo
sapiens)		4 / 5
LEU C  53
ILE C  81
ILE C  54
GLY C  63
1.58A
None
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3BUF_A_AEGA394_0
(BETA-SECRETASE 1)		6yor IGG L CHAIN
(Homo
sapiens)		4 / 5
LEU L  53
ILE L  81
ILE L  54
GLY L  63
1.59A
None