Ligand ID: 41X


Drugbank ID:
DB00234
(Reboxetine)


Indication:
For the treatment of clinical depression.

Get human targets for 41X in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '41X' 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.
4XNX_A_41XA707_1
(TRANSPORTER)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 11
ALA C 142
TYR C 137
GLY C 101
SER C 104
GLY C 143
1.41A18.74
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.
4XNX_A_41XA707_1
(TRANSPORTER)		2h85 PUTATIVE ORF1AB
POLYPROTEIN
(SARSr-CoV)		5 / 11
PHE A 203
ASP A 199
VAL A 294
TYR A 278
GLY A 253
1.51A20.83
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.
4XNX_A_41XA707_1
(TRANSPORTER)		2ozk URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 11
ALA A  80
VAL A 121
GLY A 100
VAL A  84
SER A  97
1.43A20.94
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.
4XNX_A_41XA707_1
(TRANSPORTER)		3bgf F26G19 FAB
(Mus
musculus)		5 / 11
ASP C  85
ASP C  41
GLY B  42
VAL B  89
GLY C  42
1.53A16.35
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.
4XNX_A_41XA707_1
(TRANSPORTER)		3e9s NSP3
(SARSr-CoV)		5 / 11
ALA A 142
TYR A 137
GLY A 101
SER A 104
GLY A 143
1.36A18.15
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.
4XNX_A_41XA707_1
(TRANSPORTER)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 11
ALA A 142
TYR A 137
GLY A 101
SER A 104
GLY A 143
1.40A18.58
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.
4XNX_A_41XA707_1
(TRANSPORTER)		4ovz PAPAIN-LIKE
PROTEINASE
(SARS-COV
Urbani)		5 / 11
ALA A 142
TYR A 137
GLY A 101
SER A 104
GLY A 143
1.36A18.33
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.
4XNX_A_41XA707_1
(TRANSPORTER)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 11
ALA B 142
TYR B 137
GLY B 101
SER B 104
GLY B 143
1.30A18.11
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.
4XNX_A_41XA707_1
(TRANSPORTER)		5x4r S PROTEIN
(MERS-CoV)		5 / 11
ALA A  53
VAL A  50
ASP A  54
GLY A  73
GLY A  55
1.40A20.63
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.
4XNX_A_41XA707_1
(TRANSPORTER)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 11
ASP A 407
ALA A 422
VAL A 420
TYR A 367
VAL A 389
1.46A17.98
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.
4XNX_A_41XA707_1
(TRANSPORTER)		5x5c S PROTEIN
(MERS-CoV)		5 / 11
ALA A  53
VAL A  50
ASP A  54
GLY A  73
GLY A  55
1.41A18.40
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.
4XNX_A_41XA707_1
(TRANSPORTER)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 11
VAL B1022
ASP B1023
TYR B1029
GLY A 867
GLY A 871
1.37A18.05
VAL  B1022 ( 0.6A)
ASP  B1023 ( 0.5A)
TYR  B1029 ( 1.3A)
GLY  A 867 ( 0.0A)
GLY  A 871 ( 0.0A)
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6acj SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 11
VAL C1022
ASP C1023
TYR C1029
GLY B 867
GLY B 871
1.22A18.05
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 11
PHE C 501
ASP C 376
ALA C 350
GLY C 418
VAL C 382
1.43A18.05
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6cs2 ACE2
SPIKE
GLYCOPROTEIN,FIBRITI
N
(Homo
sapiens;
SARSr-CoV)		5 / 11
ASP D 355
ASP D  38
TYR D  41
GLY B 490
GLY B 482
1.37A21.41
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6jyt HELICASE
(SARSr-CoV)		5 / 11
PHE B 437
ASP B 458
VAL B 452
ASP B 450
GLY B 282
1.54A22.68
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6lzg ACE2
(Homo
sapiens)		5 / 11
ALA A 501
ASP A 499
GLY A 130
SER A 170
GLY A 173
1.39A21.40
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6m0j ACE2
(Homo
sapiens)		5 / 11
ALA A 501
ASP A 499
GLY A 130
SER A 170
GLY A 173
1.40A21.45
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6m17 ACE2
(Homo
sapiens)		5 / 11
ALA D 501
ASP D 499
GLY D 130
SER D 170
GLY D 173
1.52A20.94
None
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4XNX_A_41XA707_1
(TRANSPORTER)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 11
PHE C  48
VAL C 125
TYR C 128
TYR C 129
SER C 431
0.80A35.79
LEU  C 707 (-4.7A)
None
None
LEU  C 707 ( 3.9A)
LEU  C 707 (-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.
4XNX_A_41XA707_1
(TRANSPORTER)		6vw1 ANGIOTENSIN-CONVERTI
NG ENZYME 2
SARS-COV-2 CHIMERIC
RBD
(SARSr;
homo
sapiens)		5 / 11
ASP A 355
ASP A  38
TYR A  41
GLY E 504
GLY E 496
1.43A21.40
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6vw1 ANGIOTENSIN-CONVERTI
NG ENZYME 2
SARS-COV-2 CHIMERIC
RBD
(SARSr;
homo
sapiens)		5 / 11
ASP B 355
ASP B  38
TYR B  41
GLY F 504
GLY F 496
1.44A21.40
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6yla HEAVY CHAIN
(Homo
sapiens)		5 / 11
ALA B 141
TYR B 198
GLY B 166
VAL B 185
GLY B 143
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6yla LIGHT CHAIN
(Homo
sapiens)		5 / 11
ASP L 191
ALA L 159
VAL L 156
ASP L 157
TYR L 198
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6yor IGG L CHAIN
(Homo
sapiens)		5 / 11
ASP C 191
ALA C 159
VAL C 156
ASP C 157
TYR C 198
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.
4XNX_A_41XA707_1
(TRANSPORTER)		6yor IGG L CHAIN
(Homo
sapiens)		5 / 11
ASP L 191
ALA L 159
VAL L 156
ASP L 157
TYR L 198
1.78A
None