Ligand ID: K86


Drugbank ID:
DB00559
(Bosentan)


Indication:
Used in the treatment of pulmonary arterial hypertension (PAH), to improve exercise ability and to decrease the rate of clinical worsening (in patients with WHO Class III or IV symptoms).

Get human targets for K86 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'K86' 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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6w02 NSP3
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.73A16.49
APR  A 201 (-3.7A)
None
None
None
APR  A 201 (-4.5A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6w61 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
VAL A6865
LEU A7050
LEU A6852
ILE A7005
ALA A6966
1.69A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6w6y NSP3
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.71A
AMP  A 201 ( 3.7A)
None
None
None
AMP  A 201 ( 4.5A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6w6y NSP3
(SARS-CoV-2)		5 / 12
VAL B  49
LEU B 127
LEU B 153
ILE B  18
ALA B 154
1.70A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6w75 NSP16
(SARS-CoV-2)		5 / 12
VAL A6865
LEU A7050
LEU A6852
ILE A7005
ALA A6966
1.68A15.38
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6wcf NSP3
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.78A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6wen NSP3
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.78A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6wjt 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
VAL A6865
LEU A7050
LEU A6852
ILE A7005
ALA A6966
1.67A
None
FMT  A7107 (-4.7A)
None
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6wkq NSP16
(SARS-CoV-2)		5 / 12
VAL A6865
LEU A7050
LEU A6852
ILE A7005
ALA A6966
1.67A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6wkq NSP16
(SARS-CoV-2)		5 / 12
VAL C6865
LEU C7050
LEU C6852
ILE C7005
ALA C6966
1.68A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6wq3 2'-O-METHYLTRANSFERA
SE
(SARS-CoV-2)		5 / 12
VAL A6865
LEU A7050
LEU A6852
ILE A7005
ALA A6966
1.68A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL E  49
LEU E 127
LEU E 153
ILE E  18
ALA E 154
1.76A
None
None
None
None
EDO  E 205 (-4.4A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.78A
None
EDO  A 202 ( 4.8A)
None
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL C  49
LEU C 127
LEU C 153
ILE C  18
ALA C 154
1.79A
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL D  49
LEU D 127
LEU D 153
ILE D  18
ALA D 154
1.78A
EDO  D 209 (-4.6A)
None
None
None
EDO  D 208 (-4.2A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL B  49
LEU B 127
LEU B 153
ILE B  18
ALA B 154
1.79A
APR  B 201 (-3.7A)
None
None
None
APR  B 201 (-4.5A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL E  49
LEU E 127
LEU E 153
ILE E  18
ALA E 154
1.74A
APR  E 201 (-3.7A)
None
None
None
APR  E 201 (-4.5A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.76A
APR  A 201 (-3.7A)
None
None
None
APR  A 201 (-4.4A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL C  49
LEU C 127
LEU C 153
ILE C  18
ALA C 154
1.77A
APR  C 201 (-3.6A)
None
None
None
APR  C 201 (-4.5A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL D  49
LEU D 127
LEU D 153
ILE D  18
ALA D 154
1.77A
APR  D 201 (-3.7A)
None
None
None
APR  D 201 (-4.5A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL B  49
LEU B 127
LEU B 153
ILE B  18
ALA B 154
1.75A
None
None
None
None
EDO  B 202 (-4.3A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL C  49
LEU C 127
LEU C 153
ILE C  18
ALA C 154
1.79A
None
None
None
None
EDO  C 206 (-4.4A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 12
VAL A  49
LEU A 127
LEU A 153
ILE A  18
ALA A 154
1.77A
None