Ligand ID: X0T


Drugbank ID:
DB00651
(Dyphylline)


Indication:
For relief of acute bronchial asthma and for reversible bronchospasm associated with chronic bronchitis and emphysema.

Get human targets for X0T in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'X0T' 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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		2acf REPLICASE
POLYPROTEIN 1AB
(SARS-COV
Tor2)		5 / 12
TYR D 343
VAL D 346
TYR D 350
VAL D 326
VAL D 333
1.69A15.03
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		2dd8 IGG HEAVY CHAIN
IGG LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 12
VAL S 389
TYR S 494
ASP L  95
TYR L  96
ASN H  58
1.79A16.58
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		2fyg REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
VAL A 108
TYR A  27
VAL A  13
ASN A  10
ASN A  40
1.46A11.93
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		2ga6 ORF1A POLYPROTEIN
(SARSr-CoV)		5 / 12
VAL D 108
TYR D  27
VAL D  13
ASN D  10
ASN D  40
1.53A13.94
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		2xyq NSP10
(SARSr-CoV)		5 / 12
VAL B 108
TYR B  27
VAL B  13
ASN B  10
ASN B  40
1.60A12.48
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		3r24 NSP10 AND NSP11
(SARSr-CoV)		5 / 12
VAL B 108
TYR B  27
VAL B  13
ASN B  10
ASN B  40
1.56A13.59
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		5c8s NSP10
(SARSr-CoV)		5 / 12
VAL C 108
TYR C  27
VAL C  13
ASN C  10
VAL C   7
1.51A14.45
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		5c8s GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		5 / 12
TYR D 370
TYR D 392
VAL D 398
VAL D 381
ASN D 395
1.52A20.19
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		5c8t GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		5 / 12
TYR D 370
TYR D 392
VAL D 398
VAL D 381
ASN D 395
1.47A20.16
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		5c8u NSP10
(SARSr-CoV)		5 / 12
ASP C 106
VAL C 108
TYR C  27
ASN C  10
VAL C   7
1.64A14.45
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 12
VAL B 290
THR B 428
ASN B 388
VAL B 389
TYR B 392
1.77A19.97
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 12
VAL O 108
TYR O  27
ASN O  10
VAL O   7
ASN O  40
1.76A11.86
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 12
VAL M 108
TYR M  27
VAL M  13
ASN M  10
VAL M   7
1.52A11.86
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		5x5c S PROTEIN
(MERS-CoV)		5 / 12
ASP B 902
VAL B 934
ASN B1132
TYR B 794
ASN B1029
1.78A18.19
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		6crx SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
VAL C 140
THR C 150
ASN C 119
VAL C 123
ASN C 118
1.76A18.89
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		6m1d ACE2
(Homo
sapiens)		5 / 12
VAL D 209
TYR D 217
THR D 567
TRP D 566
ASN D 397
1.71A21.12
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		6nur NSP12
(SARSr-CoV)		5 / 12
TYR A 374
ASP A 377
VAL A 373
VAL A 535
ASN A 356
1.34A20.13
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.
2X0Y_B_X0TB1625_1
(O-GLCNACASE NAGJ)		6nur NSP12
(SARSr-CoV)		5 / 12
ASP A 358
TYR A 530
THR A 531
ASN A 657
TYR A 346
1.74A20.13
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.
2X0Y_A_X0TA1625_1
(O-GLCNACASE NAGJ)		6vw1 ACE2
(Homo
sapiens)		5 / 12
LYS A 441
ASP A 367
THR A 294
VAL A 293
ASN A 290
1.67A23.05
None