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-COV-2 / COVID-19 STRUCTURES

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)		6lxt SPIKE PROTEIN S2,
SPIKE PROTEIN S2
(SARS-CoV-2)		4 / 6
ASN F1194
ASN B1194
ILE B 931
GLN B 935
1.39A20.26
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)		6m71 NSP12
NSP8
(SARS-CoV-2)		5 / 10
ASP A 390
VAL B 131
VAL A 405
ASN A 447
TYR A 674
1.71A18.72
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)		6m71 NSP12
(SARS-CoV-2)		4 / 6
ASN A 568
HIS A 572
ILE A 536
GLN A 661
1.66A14.33
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)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
ASN A 117
ILE D 106
GLN D 107
THR D 146
1.49A22.56
None
EDO  D 204 (-4.2A)
EDO  D 204 (-3.9A)
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)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
ASN D 117
ILE A 106
GLN A 107
THR A 146
1.55A22.56
None
None
EDO  D 202 (-4.7A)
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)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
ASN A 117
ILE D 106
GLN D 107
THR D 146
1.42A22.56
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)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
ASN D 117
ILE A 106
GLN A 107
THR A 146
1.79A22.56
None
EDO  A 204 ( 4.0A)
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)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 6
ASN A 117
ILE C 106
GLN C 107
THR C 146
1.53A22.56
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)		7btf NSP12
(SARS-CoV-2)		4 / 6
ASN A 568
HIS A 572
ILE A 536
GLN A 661
1.58A14.33
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)		7bv1 NSP12
(SARS-CoV-2)		4 / 6
ASN A 568
HIS A 572
ILE A 536
GLN A 661
1.53A13.29
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)		7bv2 NSP12
(SARS-CoV-2)		4 / 6
ASN A 568
HIS A 572
ILE A 536
GLN A 661
1.67A13.29
None