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-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.
5XPR_A_K86A1201_2
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		2ajf ACE2
(Homo
sapiens)		4 / 4
ASP A 543
PRO A 415
GLU A 435
TYR A 587
1.78A22.00
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		2amd 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
VAL A 296
LYS A  -3
LEU A  -2
LEU A 282
ILE A 281
1.60A22.32
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		4ovz PAPAIN-LIKE
PROTEINASE
(SARS-COV
Urbani)		5 / 12
GLN A 233
VAL A 188
LYS B 158
ILE A 223
ALA A 231
1.78A17.72
None
None
DMS  B 906 (-2.9A)
None
ZN  A 901 ( 4.8A)
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		5x5c S PROTEIN
(MERS-CoV)		5 / 12
GLN C1084
VAL C1087
LEU A1086
ARG A 841
ALA A1083
1.59A16.07
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.
5XPR_A_K86A1201_1
(ENDOTHELIN B
RECEPTOR,ENDOLYSIN,E
NDOTHELIN B RECEPTOR)		6acc SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
VAL A 973
LEU A 734
LEU A 978
ILE A 962
ALA A 954
1.68A17.41
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)		6m18 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
LEU C   6
LEU C 111
HIS C 108
ILE C 597
ALA C 601
1.15A20.33
None