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-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.
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