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-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.
2EFJ_A_37TA502_1
(3,7-DIMETHYLXANTHINE
METHYLTRANSFERASE)		5c8s GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		5 / 12
TYR D 296
TRP D  86
ILE D  74
ILE D 242
ILE D  80
1.47A19.67
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)		5c8t GUANINE-N7
METHYLTRANSFERASE
(SARSr)		5 / 12
TYR D 296
TRP D  86
ILE D  74
ILE D 242
ILE D  80
1.49A19.82
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.
2EFJ_A_37TA502_1
(3,7-DIMETHYLXANTHINE
METHYLTRANSFERASE)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 12
TYR A 296
TRP A  86
ILE A  74
ILE A 242
ILE A  80
1.48A20.00
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)		5x4r S PROTEIN
(MERS-CoV)		5 / 12
TYR A 270
LEU A 265
PHE A 254
ILE A 120
ILE A 245
1.70A20.39
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)		5x59 S PROTEIN
(MERS-CoV)		5 / 12
TYR C 270
LEU C 265
PHE C 254
ILE C 120
ILE C 245
1.70A14.83
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)		6m18 ACE2
(Homo
sapiens)		5 / 12
LEU B 642
SER D 707
ILE D 704
ILE D 711
TYR D 649
1.74A19.73
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)		6m18 ACE2
SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
LEU A 199
PHE B 746
ILE B 753
SER A 206
ILE B 757
1.49A20.86
None
None
None
3PH  A 707 ( 3.7A)
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)		6nus NSP12
(SARSr-CoV)		5 / 12
TYR A 689
LEU A 758
ILE A 696
ILE A 579
TYR A 483
1.69A17.57
None