Ligand ID: B40


Drugbank ID:
DB01577
(Methamphetamine)


Indication:
For the treatment of Attention Deficit Disorder with Hyperactivity (ADHD) and exogenous obesity.

Get human targets for B40 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'B40' 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.
4XP6_A_B40A601_1
(TRANSPORTER)		6m71 NSP12
(SARS-CoV-2)		4 / 5
ASP A 623
VAL A 662
ASP A 684
GLY A 683
1.67A20.66
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6w6y NSP3
(SARS-CoV-2)		4 / 5
ASP A  14
VAL A 144
ASP A 145
PHE A 168
1.69A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6w9q 3C-LIKE PROTEINASE
PEPTIDE, NSP9 FUSION
(SARS-CoV-2)		4 / 5
ASP A  47
VAL A  76
ASP A  78
GLY A  82
1.80A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6wen NSP3
(SARS-CoV-2)		4 / 5
ASP A  14
VAL A 144
ASP A 145
PHE A 168
1.56A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
ASP D  14
VAL D 144
ASP D 145
PHE D 168
1.64A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
ASP B  14
VAL B 144
ASP B 145
PHE B 168
1.60A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
ASP C  14
VAL C 144
ASP C 145
PHE C 168
1.60A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6woj REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		4 / 5
ASP A  14
VAL A 144
ASP A 145
PHE A 168
1.60A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP D  14
VAL D 144
ASP D 145
PHE D 168
1.72A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP A  14
VAL A 144
ASP A 145
PHE A 168
1.72A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP B  14
VAL B 144
ASP B 145
PHE B 168
1.69A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywk NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP E  14
VAL E 144
ASP E 145
PHE E 168
1.73A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP A  14
VAL A 144
ASP A 145
PHE A 168
1.65A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP C  14
VAL C 144
ASP C 145
PHE C 168
1.62A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP B  14
VAL B 144
ASP B 145
PHE B 168
1.60A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywl NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP E  14
VAL E 144
ASP E 145
PHE E 168
1.72A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP A  14
VAL A 144
ASP A 145
PHE A 168
1.71A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP C  14
VAL C 144
ASP C 145
PHE C 168
1.67A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP B  14
VAL B 144
ASP B 145
PHE B 168
1.75A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6ywm NSP3 MACRODOMAIN
(SARS-CoV-2)		4 / 5
ASP A 157
VAL B 144
ASP B 145
PHE B 168
1.43A
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.
4XP6_A_B40A601_1
(TRANSPORTER)		7bv2 NSP12
(SARS-CoV-2)		4 / 5
ASP A 623
VAL A 662
ASP A 684
GLY A 683
1.75A
POP  A1003 ( 3.5A)
None
None
U  T  10 ( 3.1A)