Ligand ID: 2DI


Drugbank ID:
DB00900
(Didanosine)


Indication:
For use, in combination with other antiretroviral agents, in the treatment of HIV-1 infection in adults.

Get human targets for 2DI in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '2DI' 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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6m71 NSP12
NSP8
(SARS-CoV-2)		5 / 10
VAL A 675
THR A 324
ASN B 118
VAL A 398
HIS A 347
1.80A15.65
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6m71 NSP12
(SARS-CoV-2)		5 / 10
PHE A 859
VAL A 848
GLY A 852
ASN A 416
VAL A 844
1.36A15.65
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6m71 NSP12
(SARS-CoV-2)		5 / 10
GLY A 345
VAL A 354
THR A 344
ASN A 356
VAL A 535
1.57A15.65
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6wen NSP3
(SARS-CoV-2)		5 / 10
GLY A  78
GLU A 104
VAL A  77
GLY A  97
HIS A 138
1.78A22.26
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 10
GLY A  78
GLU A 104
VAL A  77
GLY A  97
HIS A 138
1.79A21.40
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		6 / 10
PHE D 156
VAL D  49
GLY D  48
ASN C  58
VAL D  24
HIS C  86
1.70A22.11
EDO  D 209 ( 3.6A)
EDO  D 209 (-4.6A)
EDO  D 209 ( 4.7A)
EDO  D 209 (-4.6A)
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		6 / 10
PHE D 156
VAL D  49
GLY D  48
ASN C  58
VAL D  24
HIS C  86
1.63A22.11
EDO  D 204 (-3.9A)
APR  D 201 (-3.7A)
EDO  D 204 ( 3.4A)
EDO  D 204 (-3.8A)
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		5 / 10
PHE D 156
GLY D  47
ASN C  58
VAL D  24
HIS C  86
1.77A22.11
EDO  D 204 (-3.9A)
APR  D 201 ( 4.3A)
EDO  D 204 (-3.8A)
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		7btf NSP12
(SARS-CoV-2)		5 / 10
GLY A 345
VAL A 354
THR A 344
ASN A 356
VAL A 535
1.54A15.65
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		7btf NSP12
NSP8
(SARS-CoV-2)		5 / 10
VAL A 675
THR A 324
ASN B 118
VAL A 398
HIS A 347
1.71A15.65
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		7bv1 NSP12
(SARS-CoV-2)		5 / 10
GLY A 345
VAL A 354
THR A 344
ASN A 356
VAL A 535
1.55A15.63
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		7bv1 NSP12
NSP8
(SARS-CoV-2)		5 / 10
VAL A 675
THR A 324
ASN B 118
VAL A 398
HIS A 347
1.78A15.63
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		7bv2 NSP12
(SARS-CoV-2)		5 / 10
GLY A 345
VAL A 354
THR A 344
ASN A 356
VAL A 535
1.55A15.63
None