Ligand ID: TXL


Drugbank ID:
DB01248
(Docetaxel)


Indication:
For the treatment of patients with locally advanced or metastatic breast cancer after failure of prior chemotherapy. Also used as a single agent in the treatment of patients with locally advanced or metastatic non-small cell lung cancer after failure of prior platinum-based chemotherapy. It is also used in combination with prednisone, in the treatment of patients with androgen independent (hormone refractory) metastatic prostate cancer. Furthermore, docetaxel has uses in the treatment of gastric adenocarinoma and head and neck cancer.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'TXL' 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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6lxt SPIKE PROTEIN S2
(SARS-CoV-2)		5 / 12
VAL B1164
ASP B1165
LEU C1166
SER B 974
GLY B1167
1.43A16.26
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.
1TUB_B_TXLB501_1
(TUBULIN)		6lxt SPIKE PROTEIN S2,
SPIKE PROTEIN S2
(SARS-CoV-2)		5 / 12
VAL B1164
ASP B1165
LEU C1166
SER B 974
GLY B1167
1.43A16.26
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASP C 578
LEU C 517
ASP A 979
THR C 393
PRO C 330
1.72A15.95
None
None
None
None
NAG  C1306 ( 4.6A)
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.
1TUB_B_TXLB501_1
(TUBULIN)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASP C 578
LEU C 517
ASP A 979
THR C 393
PRO C 330
1.72A15.43
None
None
None
None
NAG  C1306 ( 4.6A)
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASP A 578
LEU A 517
ASP B 979
THR A 393
PRO A 330
1.68A15.95
None
None
None
None
NAG  A1306 ( 4.9A)
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.
1TUB_B_TXLB501_1
(TUBULIN)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
ASP A 578
LEU A 517
ASP B 979
THR A 393
PRO A 330
1.69A15.43
None
None
None
None
NAG  A1306 ( 4.9A)
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.
1TUB_B_TXLB501_1
(TUBULIN)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
VAL C 165
ASP C 164
LEU C 125
SER C 262
PHE C 304
1.60A21.90
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
VAL A 165
ASP A 164
LEU A 125
SER A 262
PHE A 304
1.53A22.27
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.
1TUB_B_TXLB501_1
(TUBULIN)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
VAL A 165
ASP A 164
LEU A 125
SER A 262
PHE A 304
1.53A21.90
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
VAL C 165
ASP C 164
LEU C 125
SER C 262
PHE C 304
1.60A22.27
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6wrh PEPTIDASE C16
(SARS-CoV-2)		5 / 12
VAL A 165
ASP A 164
LEU A 125
SER A 262
PHE A 304
1.69A22.39
None
GOL  A 508 (-3.4A)
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.
1TUB_B_TXLB501_1
(TUBULIN)		6wrh PEPTIDASE C16
(SARS-CoV-2)		5 / 12
VAL A 165
ASP A 164
LEU A 125
SER A 262
PHE A 304
1.69A22.25
None
GOL  A 508 (-3.4A)
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.
1TUB_B_TXLB501_1
(TUBULIN)		6y2g REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 12
ASP A 289
LEU A 227
THR A 243
PRO A 132
GLY A 109
1.68A20.22
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6y2g REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 12
ASP A 289
LEU A 227
THR A 243
PRO A 132
GLY A 109
1.68A20.65
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.
1TUB_B_TXLB501_1
(TUBULIN)		6yb7 REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 12
ASP A 289
LEU A 227
THR A 243
PRO A 132
GLY A 109
1.78A17.97
None
None
None
DMS  A 404 ( 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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		6yb7 REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 12
ASP A 289
LEU A 227
THR A 243
PRO A 132
GLY A 109
1.78A17.50
None
None
None
DMS  A 404 ( 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.
1TUB_B_TXLB501_1
(TUBULIN)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
VAL A 662
ASP A 684
LEU A 673
SER A 564
GLY A 559
1.76A19.66
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.
1IA0_B_TXLB502_1
(TUBULIN BETA CHAIN)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
VAL A 662
ASP A 684
LEU A 673
SER A 564
GLY A 559
1.76A18.80
None