Ligand ID: 657


Drugbank ID:
DB00740
(Riluzole)


Indication:
For the treatment of amyotrophic lateral sclerosis (ALS, Lou Gehrig's Disease)

Get human targets for 657 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '657' 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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		1ysy REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)
(SARSr-CoV)		5 / 10
LEU A  15
VAL A  14
LEU A  57
GLU A  52
ILE A  41
1.28A21.90
17.45
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2ahm REPLICASE
POLYPROTEIN 1AB,
HEAVY CHAIN
REPLICASE
POLYPROTEIN 1AB,
LIGHT CHAIN
(SARSr-CoV)		5 / 10
ALA H 115
LEU D  65
VAL H 120
LEU D  61
VAL D  71
1.51A18.81
21.63
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2cme HYPOTHETICAL PROTEIN
5
(SARSr-CoV)		5 / 10
LEU G  55
LEU H  22
VAL G  16
ILE G  20
MET G  79
1.40A24.51
22.82
D10  H1099 ( 4.8A)
None
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2cme HYPOTHETICAL PROTEIN
5
(SARSr-CoV)		5 / 10
LEU B  55
LEU A  22
VAL B  16
ILE B  20
MET B  79
1.41A23.53
23.68
D10  B1099 ( 4.6A)
None
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2cme HYPOTHETICAL PROTEIN
5
(SARSr-CoV)		5 / 10
LEU C  55
LEU D  22
VAL C  16
ILE C  20
MET C  79
1.41A24.51
22.82
None
None
D10  C1099 ( 4.9A)
D10  C1099 ( 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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2cme HYPOTHETICAL PROTEIN
5
(SARSr-CoV)		5 / 10
LEU A  55
LEU B  22
VAL A  16
ILE A  20
MET A  79
1.43A23.53
23.84
D10  B1099 ( 4.2A)
None
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
ALA B 120
LEU B 121
LEU B 173
MET B 170
ILE B 152
1.34A15.07
18.93
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2fxp SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 10
ALA B  34
LEU C  37
VAL C  33
LEU C  41
VAL A  33
1.47A19.19
16.78
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		5 / 10
ALA A  27
LEU A  28
VAL A  24
LEU A  77
VAL A  95
1.37A23.02
23.75
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2ghw ANTI-SCFV ANTIBODY,
80R
(Homo
sapiens)		5 / 10
ALA B  97
VAL B  37
LEU B  79
MET B  34
ILE B  70
1.40A12.96
18.80
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2gri NSP3
(SARSr)		5 / 10
VAL A  45
LEU A  90
GLU A  60
VAL A  58
ILE A  24
1.37A19.49
20.00
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2hsx LEADER PROTEIN
P65 HOMOLOG
NSP1
(SARSr-CoV)		5 / 10
ALA A  27
LEU A  28
VAL A  24
LEU A  77
VAL A  95
1.49A23.02
23.75
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2jze REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
ALA A 631
LEU A 603
VAL A 604
LEU A 596
ILE A 608
1.35A23.53
18.40
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2pwx 3C-LIKE PROTEINASE
(SARS-COV
BJ01)		5 / 10
ALA A 206
LEU A 202
VAL A 204
VAL A 261
MET A 264
1.63A14.29
16.30
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2w2g NSP3
(SARSr)		5 / 10
ALA B 631
LEU B 603
VAL B 604
LEU B 596
ILE B 608
1.31A19.56
20.08
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		2w2g NSP3
(SARSr)		5 / 10
ALA A 631
LEU A 603
VAL A 604
LEU A 596
ILE A 608
1.30A19.56
20.08
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		3iwm 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
VAL A 114
LEU A  30
MET A  17
GLU A  14
VAL A  13
1.66A14.38
16.61
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		3r24 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		5 / 10
ALA A 107
LEU A  95
VAL A  96
LEU A  85
ILE A 128
1.64A15.56
18.31
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		3sck ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 10
LEU A 320
VAL A 316
LEU A 554
GLU A 549
ILE A 544
1.43A11.42
13.40
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		3to2 MD3-C9 PEPTIDE
DERIVED FROM
MEMBRANE
GLYCOPROTEIN
MHC CLASS I ANTIGEN
(Homo
sapiens;
SARS-COV
TJF)		5 / 10
ALA C   2
LEU C   1
VAL A  34
ILE A  52
MET A   5
0.89A11.54
5.50
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 10
ALA A 120
LEU A 121
LEU A 173
MET A 170
ILE A 152
1.38A14.89
17.09
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		4mm3 PAPAIN-LIKE
PROTEINASE
(SARSr-CoV)		5 / 10
ALA B 120
LEU B 121
LEU B 173
MET B 170
ILE B 152
1.39A15.07
17.09
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
ALA A 120
LEU A 121
LEU A 173
MET A 170
ILE A 152
1.37A14.98
17.09
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5f22 NSP8
NSP7
(SARSr-CoV)		5 / 10
ALA B 115
LEU A  65
VAL B 120
LEU A  61
VAL A  71
1.50A24.77
23.90
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5tl7 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
ALA D 120
LEU D 121
LEU D 173
MET D 170
ILE D 152
1.35A15.02
17.24
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5x4r S PROTEIN
(MERS-CoV)		5 / 10
ALA A 182
LEU A 171
VAL A 170
VAL A 286
ILE A 290
1.44A14.04
16.96
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5x59 S PROTEIN
(MERS-CoV)		5 / 10
ALA A 182
LEU A 171
VAL A 170
VAL A 286
ILE A 290
1.44A6.44
7.14
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 10
ALA C 765
VAL C 767
LEU C 847
GLU B 647
MET C 770
1.65A6.40
7.49
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		5y3e REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 10
ALA A 120
LEU A 121
LEU A 173
MET A 170
ILE A 152
1.53A16.62
18.93
 NA  A 403 ( 3.8A)
None
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 10
LEU B 597
VAL B 581
LEU B 636
VAL B 606
ILE B 637
1.62A6.23
8.23
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 10
LEU B 355
VAL B 354
LEU B 499
VAL B 328
ILE B 345
1.41A6.97
7.38
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		6m0j ACE2
(Homo
sapiens)		5 / 10
LEU A 320
VAL A 316
LEU A 554
GLU A 549
ILE A 544
1.58A11.44
13.40
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		6nb8 S230 ANTIGEN-BINDING
(FAB) FRAGMENT,
HEAVY CHAIN
(Homo
sapiens)		5 / 10
VAL H  37
LEU H  79
MET H  34
VAL H  50
ILE H  70
1.52A17.59
20.43
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.
5V02_R_657R201_0
(CALMODULIN-1
SMALL CONDUCTANCE
CALCIUM-ACTIVATED
POTASSIUM CHANNEL
PROTEIN 2)		6nur NSP12
NSP8
(SARSr-CoV)		5 / 10
ALA A 379
VAL A 342
LEU B 103
VAL B 115
ILE B 107
1.35A8.14
9.53
None