Ligand ID: 37T


Drugbank ID:
DB01412
(Theobromine)


Indication:
theobromine is used as a vasodilator, a diuretic, and heart stimulant. And similar to caffeine, it may be useful in management of fatigue and orthostatic hypotension.

Get human targets for 37T in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '37T' 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.
2EFJ_A_37TA502_1
(3,7-DIMETHYLXANTHINE
METHYLTRANSFERASE)		6vww URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		5 / 12
PHE B 135
ILE B 144
ILE B  72
TYR B 325
TYR B 180
1.72A24.43
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.
2EFJ_A_37TA502_1
(3,7-DIMETHYLXANTHINE
METHYLTRANSFERASE)		7btf NSP12
(SARS-CoV-2)		5 / 12
TYR A 689
LEU A 758
ILE A 696
ILE A 579
TYR A 483
1.73A18.58
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.
2EFJ_A_37TA502_1
(3,7-DIMETHYLXANTHINE
METHYLTRANSFERASE)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
TYR A 689
LEU A 758
ILE A 696
ILE A 579
TYR A 483
1.74A18.67
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.
2EFJ_A_37TA502_1
(3,7-DIMETHYLXANTHINE
METHYLTRANSFERASE)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
TYR A 689
LEU A 758
ILE A 696
ILE A 579
TYR A 483
1.77A18.67
 U  T  12 ( 4.8A)
None
None
None
None