Ligand ID: ALE


Drugbank ID:
DB00668
(Epinephrine)


Indication:
Used to treat anaphylaxis and sepsis. Also one of the body's main adrenergic neurotransmitters.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'ALE' 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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		1wnc E2 GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ASN B 935
ASN F 935
ILE F1160
GLN F 931
1.80A20.80
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		1wyy E2 GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ASN A1173
ILE A 916
GLN A 917
THR B 943
1.68A21.07
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		1zv8 E2 GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ASN F  25
ASN I   7
ILE J  31
GLN I   8
1.76A11.54
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.
4LDO_A_ALEA1402_1
(LYSOZYME, BETA-2
ADRENERGIC RECEPTOR)		2dd8 IGG HEAVY CHAIN
(Homo
sapiens)		6 / 10
VAL H 163
VAL H 182
SER H 180
ASN H 197
ASN H 155
TYR H 194
1.75A17.06
None
None
None
PO4  H 501 (-3.8A)
None
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		2ga6 ORF1A POLYPROTEIN
(SARSr-CoV)		4 / 6
HIS J  48
ASN N  40
ILE N  38
THR J 101
1.60A19.23
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.
4LDO_A_ALEA1402_1
(LYSOZYME, BETA-2
ADRENERGIC RECEPTOR)		3bgf F26G19 FAB
(Mus
musculus)		5 / 10
VAL H 165
VAL H 183
SER H 181
ASN H 198
ASN H 157
1.60A17.98
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		3bgf F26G19 FAB
(Mus
musculus)		4 / 6
ASN C 138
HIS B 166
ILE C 106
THR C 164
1.68A20.91
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.
4A7U_A_ALEA1001_1
(SUPEROXIDE DISMUTASE
[CU-ZN])		3i6k HLA, A-2
(Homo
sapiens)		4 / 6
GLU A  55
PRO A  57
TRP A 167
GLU A  58
1.23A19.12
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.
4A7U_A_ALEA1001_1
(SUPEROXIDE DISMUTASE
[CU-ZN])		3scl ACE2
SPIKE GLYCOPROTEIN
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 6
GLU B  30
PRO F 462
LYS B  26
GLU B  23
1.76A12.23
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		5e6j POLYUBIQUITIN-B
REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV;
synthetic
construct)		4 / 6
ASN A 129
HIS A  74
ASN A 178
THR C   7
1.46A19.30
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 6
ASN C 227
ILE B 455
GLN C 112
THR C 106
1.68A11.73
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		5x5f S PROTEIN
(MERS-CoV)		4 / 6
ASN B 342
HIS B 670
ILE B  48
GLN B  78
1.48A11.88
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6acg ACE2
(Homo
sapiens)		4 / 6
ASN D 578
HIS D 228
GLN D 524
THR D 229
1.52A19.22
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ASN A 109
ASN A 129
ILE A 226
GLN A 112
1.14A12.14
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.
4A7U_A_ALEA1001_1
(SUPEROXIDE DISMUTASE
[CU-ZN])		6ack ACE2
(Homo
sapiens)		4 / 6
GLU D 238
LYS D 234
TRP D 606
GLU D 231
1.60A12.90
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.
4LDO_A_ALEA1402_1
(LYSOZYME, BETA-2
ADRENERGIC RECEPTOR)		6ack SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 10
ASP B 393
VAL B 394
VAL B 496
SER B 362
ASN B 424
1.70A17.39
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.
4LDO_A_ALEA1402_1
(LYSOZYME, BETA-2
ADRENERGIC RECEPTOR)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 10
ASP A 191
PHE A 193
SER C 500
PHE C 379
ASN C 381
1.62A16.15
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 6
ASN A  29
HIS A  70
ILE A  81
THR A  92
1.56A12.16
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.
4A7U_A_ALEA1001_1
(SUPEROXIDE DISMUTASE
[CU-ZN])		6iex MHC CLASS I ANTIGEN
(Homo
sapiens)		4 / 6
GLU A  55
PRO A  57
TRP A 167
GLU A  58
1.45A19.77
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6jyt HELICASE
(SARSr-CoV)		4 / 6
HIS A 482
ASN A 489
ILE A 493
GLN A 518
1.61A18.08
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6m1d ACE2
(Homo
sapiens)		4 / 6
ASN D  33
HIS D  34
GLN D  96
THR D  27
1.56A15.56
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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 6
ASN A 910
ASN A 783
ILE A 800
GLN A 786
1.78A11.83
None
NAG  A1331 (-1.8A)
None
NAG  A1332 (-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.
2HKK_A_ALEA300_1
(CARBONIC ANHYDRASE 2)		6nur NSP12
(SARSr-CoV)		4 / 6
ASN A 568
ILE A 488
GLN A 570
THR A 531
1.53A13.57
None