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'

Click here for results that match SARS-Cov-2 / COVID-19 structures only
Click here for results that match SARS-related structures only


1) User may click on the DrReposER ID (the second 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 through 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)		2dd8 IGG LIGHT CHAIN
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARSr-CoV)		4 / 5
ASP L  92
VAL S 394
ASP S 393
GLY S 391
1.60A17.50
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.
4GQP_H_B40H1201_1
(ANTI-METH SCFV)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 11
SER E 154
TYR E 324
GLU E 191
TYR E 193
PHE E 194
1.77A19.61
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.
3GKZ_A_B40A500_1
(ANTI-METHAMPHETAMINE
SINGLE CHAIN FV)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 11
SER E 154
TYR E 324
GLU E 191
TYR E 193
PHE E 194
1.77A20.58
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.
4XP6_A_B40A601_1
(TRANSPORTER)		5x4r S PROTEIN
(MERS-CoV)		4 / 5
ASP A 326
VAL A 329
ASP A 330
GLY A 331
1.59A20.70
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)		5x4s SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
ASP A 274
VAL A  40
PHE A  62
GLY A 212
1.55A17.72
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)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		4 / 5
ASP B 727
VAL B 958
ASP B 961
PHE A 558
1.65A17.69
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)		5x5c S PROTEIN
(MERS-CoV)		4 / 5
ASP A 343
VAL A 718
PHE A 674
GLY A 675
1.52A18.36
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)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
ASP C 812
VAL C 933
ASP C 932
GLY C 928
1.16A18.00
ASP  C 812 ( 0.5A)
VAL  C 933 ( 0.6A)
ASP  C 932 ( 0.6A)
GLY  C 928 ( 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.
4XP6_A_B40A601_1
(TRANSPORTER)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		4 / 5
ASP A 274
VAL A  40
PHE A  62
GLY A 212
1.34A18.00
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.
4XP6_A_B40A601_1
(TRANSPORTER)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 5
ASP B 274
VAL B  40
PHE B  62
GLY B 212
1.54A18.06
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)		6cs0 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		4 / 5
ASP A 727
VAL A 958
ASP A 961
PHE C 558
1.33A18.29
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.
4GQP_H_B40H1201_1
(ANTI-METH SCFV)		6m1d ACE2
(Homo
sapiens)		5 / 11
TYR D 510
TYR D 515
GLU D 398
TYR D 207
PHE D 512
1.69A15.42
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.
3GKZ_A_B40A500_1
(ANTI-METHAMPHETAMINE
SINGLE CHAIN FV)		6m1d ACE2
(Homo
sapiens)		5 / 11
TYR D 510
TYR D 515
GLU D 398
TYR D 207
PHE D 512
1.73A14.60
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.
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)