Ligand ID: 3CJ


Drugbank ID:
DB00550
(Propylthiouracil)


Indication:
Used to manage hyperthyroidism which is due to an overactive thyroid gland (Grave's disease).

Get human targets for 3CJ in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '3CJ' 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.
5HPW_A_3CJA609_1
(LACTOPEROXIDASE)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 5
GLN A 175
HIS A 172
GLU C 162
ARG C  83
1.74A20.91
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.
5HPW_C_3CJC609_1
(LACTOPEROXIDASE)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 6
GLN A 175
HIS A 172
GLU C 162
ARG C  83
1.59A20.91
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.
5HPW_C_3CJC609_1
(LACTOPEROXIDASE)		3bgf F26G19 FAB
(Mus
musculus)		4 / 6
ASP C 151
HIS C 189
GLU C 185
ARG C 211
1.69A16.64
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.
5HPW_C_3CJC609_1
(LACTOPEROXIDASE)		6nur NSP12
(SARSr-CoV)		4 / 6
ASP A 833
HIS A 816
GLU A 811
ARG A 836
1.57A19.14
None