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-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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		1z1j 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY B1029
VAL B1018
GLY B1120
VAL B1036
HIS B1041
1.38A23.60
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)		2d2d 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY B  29
VAL B  18
GLY B 120
VAL B  36
HIS B  41
1.26A22.52
None
None
None
None
ENB  B1145 (-3.4A)
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)		2fav REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)
(SARSr-CoV)		5 / 10
GLY A  80
VAL A  96
GLY A  98
THR A  77
HIS A  43
1.78A20.76
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)		3d62 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY A  29
VAL A  18
GLY A 120
VAL A  36
HIS A  41
1.40A22.52
None
None
None
None
959  A 350 (-3.9A)
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		3e91 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY A  29
VAL A  18
GLY A 120
VAL A  36
HIS A  41
1.38A22.82
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)		3i6l HLA, A-24
NUCLEOPROTEIN
PEPTIDE
(Homo
sapiens;
SARSr-CoV)		5 / 10
PHE F   2
GLU D  63
GLY D  65
VAL D  34
HIS D  70
1.64A3.09
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		3iwm 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY A  29
VAL A  18
GLY A 120
VAL A  36
HIS A  41
1.31A22.82
None
None
None
None
PJE  H   5 (-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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		3m3t 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY A  11
PHE A 150
GLY A  15
MET A  17
VAL A 157
1.80A23.03
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		3m3v 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
GLY A  29
VAL A  18
GLY A 120
VAL A  36
HIS A  41
1.29A22.96
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		5c8s GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		5 / 10
GLY B 110
GLY B  88
ASN B 116
VAL B 115
HIS B 268
1.53A19.89
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		5x58 SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 10
GLY C 638
PHE C 629
VAL C 596
ASN C 627
HIS C 641
1.76A12.79
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)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 10
PHE B  22
GLY B 246
ASN B 135
VAL B  25
HIS B 149
1.71A12.45
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 10
PHE A1044
VAL A 711
MET A 709
THR A1009
VAL A 763
1.80A11.97
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6m0j ACE2
(Homo
sapiens)		5 / 10
GLY A 130
GLU A 171
VAL A 172
THR A 129
VAL A 132
1.60A19.93
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.
1V3Q_E_2DIE290_1
(PURINE NUCLEOSIDE
PHOSPHORYLASE)		6m17 ACE2
(Homo
sapiens)		5 / 10
GLY D 756
VAL D 754
GLY D 751
MET D 750
VAL D 758
1.79A17.57
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)		6nur NSP12
(SARSr-CoV)		5 / 10
GLY A 345
VAL A 354
THR A 344
ASN A 356
VAL A 535
1.51A16.16
None