Ligand ID: 1WE


Drugbank ID:
DB00182
(Amphetamine)
DB01576
(Dextroamphetamine)


Indication:
For treatment of Attention Deficit Disorder with Hyperactivity (ADDH), narcolepsy, and exogenous obesity as a short term (a few weeks) adjunct in a regimen of weight reduction based on caloric restriction for patients refractory to alternative therapy.;Used to treat attention deficit hyperactivity disorder (ADHD).

Get human targets for 1WE in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '1WE' 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.
4XP9_C_1WEC706_1
(TRANSPORTER)		5x4r S PROTEIN
(MERS-CoV)		4 / 4
PHE A 156
ASP A 158
GLY A 162
SER A 157
1.73A20.62
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.
4XP9_C_1WEC706_1
(TRANSPORTER)		5x59 S PROTEIN
(MERS-CoV)		4 / 4
PHE C 156
ASP C 158
GLY C 162
SER C 157
1.74A18.79
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.
4XP9_C_1WEC706_1
(TRANSPORTER)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 4
PHE B  47
ASP B  50
GLY B 270
SER B  49
1.75A18.01
PHE  B  47 ( 1.3A)
ASP  B  50 ( 0.6A)
GLY  B 270 ( 0.0A)
SER  B  49 ( 0.0A)
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.
4XP9_C_1WEC706_1
(TRANSPORTER)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 4
PHE C 578
ASP C 600
GLY B 839
SER C 577
1.57A18.01
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.
4XP9_C_1WEC706_1
(TRANSPORTER)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 4
PHE A 451
ASP A 385
GLY B 225
SER A 500
1.63A18.32
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.
4LAR_L_1WEL300_1
(SINGLE HEAVY CHAIN
VARIABLE FRAGMENT
SINGLE LIGHT CHAIN
VARIABLE FRAGMENT)		6m1d ACE2
(Homo
sapiens)		5 / 10
TYR D 510
TYR D 515
GLU D 398
TYR D 207
PHE D 512
1.73A15.30

None