Ligand ID: QUN


Drugbank ID:
DB01103
(Quinacrine)


Indication:
For the treatment of giardiasis and cutaneous leishmaniasis and the management of malignant effusions.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'QUN' 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.
1JQE_A_QUNA500_1
(HISTAMINE
N-METHYLTRANSFERASE)		3d0i ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
TYR A 180
VAL A 184
TRP A 473
ASP A 499
CYH A 498
1.75A19.63
None
None
None
CL  A 902 (-4.8A)
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.
1JQE_A_QUNA500_1
(HISTAMINE
N-METHYLTRANSFERASE)		3scl ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
TYR A 180
VAL A 184
TRP A 473
ASP A 499
CYH A 498
1.80A19.63
None
None
None
CL  A 902 ( 4.9A)
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.
1JQE_A_QUNA500_1
(HISTAMINE
N-METHYLTRANSFERASE)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
TYR B  42
VAL B  40
TYR B 195
TYR B 197
GLU B  45
1.74A13.13
TYR  B  42 ( 1.3A)
VAL  B  40 ( 0.6A)
TYR  B 195 ( 1.3A)
TYR  B 197 ( 1.3A)
GLU  B  45 ( 0.5A)
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.
1JQE_A_QUNA500_1
(HISTAMINE
N-METHYLTRANSFERASE)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
VAL B 893
TYR B 899
VAL C1078
ASP C1109
PHE C1103
1.69A13.13
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.
1JQE_A_QUNA500_1
(HISTAMINE
N-METHYLTRANSFERASE)		6m17 ACE2
(Homo
sapiens)		5 / 12
TYR D 180
VAL D 184
TRP D 473
ASP D 499
CYH D 498
1.64A17.81
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.
1JQE_A_QUNA500_1
(HISTAMINE
N-METHYLTRANSFERASE)		6vw1 ACE2
(Homo
sapiens)		5 / 12
TYR B 180
VAL B 184
TRP B 473
ASP B 499
CYH B 498
1.74A19.46
None