Ligand ID: C5E


Drugbank ID:
DB09028
(Cytisine)


Indication:
Indicated for use in smoking cessation.

Get human targets for C5E in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'C5E' 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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vxs NSP3
(SARS-CoV-2)		4 / 8
VAL A  16
TYR A   9
TYR A 152
ILE A  18
1.64A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vxs NSP3
(SARS-CoV-2)		4 / 8
VAL B 151
TYR B   9
TYR B 152
ILE B  18
1.54A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vxs NSP3
(SARS-CoV-2)		4 / 8
VAL A 151
TYR A   9
TYR A 152
ILE A  18
1.52A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vxs NSP3
(SARS-CoV-2)		4 / 8
VAL A  82
TYR B  42
TYR A  68
ILE B  69
1.51A21.62
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6vxs NSP3
(SARS-CoV-2)		4 / 8
VAL B  16
TYR B   9
TYR B 152
ILE B  18
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6w41 CR3022 FAB LIGHT
CHAIN
SPIKE PROTEIN S1
(Homo
sapiens;
SARS-CoV-2)		4 / 8
VAL C 382
TYR L  27
TYR L  32
ILE L  28
1.63A19.47
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		4 / 8
TYR A  72
VAL A  11
TYR A  56
ILE A  14
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		4 / 8
TYR B  72
VAL B  11
TYR B  56
ILE B  14
1.76A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		4 / 8
TYR C  72
VAL C  11
TYR C  56
ILE C  14
1.80A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6wrh PEPTIDASE C16
(SARS-CoV-2)		4 / 8
TYR A  72
VAL A  11
TYR A  56
ILE A  14
1.76A
None
CL  A 506 (-3.7A)
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yi3 NUCLEOPROTEIN
(SARS-CoV-2)		4 / 8
TYR A  72
VAL A  32
TYR A  47
ILE A  34
1.77A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yla HEAVY CHAIN
LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
TYR L  97
VAL E 382
TYR L  31
ILE H 102
1.58A
None
DMS  L1601 (-4.2A)
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yla HEAVY CHAIN
LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
VAL E 382
TYR L  97
TYR L  38
ILE H 102
1.37A
DMS  L1601 (-4.2A)
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yla HEAVY CHAIN
LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
TYR C  97
VAL A 382
TYR C  31
ILE B 102
1.59A
None
DMS  A 905 (-4.3A)
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yla HEAVY CHAIN
LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
VAL A 382
TYR C  97
TYR C  38
ILE B 102
1.36A
DMS  A 905 (-4.3A)
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6ym0 HEAVY CHAIN
LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
VAL E 382
TYR L  97
TYR L  38
ILE H 102
1.46A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6ym0 HEAVY CHAIN
LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
TYR L  97
VAL E 382
TYR L  31
ILE H 102
1.65A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6ynq REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 8
VAL A 148
TYR A 126
CYH A 128
ILE A 136
1.76A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yor IGG H CHAIN
IGG L CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
TYR C  97
VAL A 382
TYR C  31
ILE B 102
1.59A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yor IGG H CHAIN
IGG L CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
VAL A 382
TYR C  97
TYR C  38
ILE B 102
1.38A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yor IGG H CHAIN
IGG L CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
TYR L  97
VAL E 382
TYR L  31
ILE H 102
1.57A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6yor IGG H CHAIN
IGG L CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARS-CoV-2)		4 / 8
VAL E 382
TYR L  97
TYR L  38
ILE H 102
1.37A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 8
VAL E  16
TYR E   9
TYR E 152
ILE E  18
1.71A
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 8
VAL E 151
TYR E   9
TYR E 152
ILE E  18
1.54A
None