Ligand ID: D7V


Drugbank ID:
DB01142
(Doxepin)


Indication:
**Oral: **

Get human targets for D7V in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'D7V' 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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		3i6l HLA, A-24
NUCLEOPROTEIN
PEPTIDE
(Homo
sapiens;
SARSr-CoV)		5 / 12
ASP D  74
SER D  11
ILE D  23
PHE F   2
TYR D 116
1.72A18.43
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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		5x58 SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
ASP C 385
SER C 500
ASN C 381
PHE A 193
TYR C 410
1.52A17.85
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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ASP B 385
SER B 500
ASN B 381
PHE A 193
TYR B 410
1.79A17.93
ASP  B 385 ( 0.5A)
SER  B 500 ( 0.0A)
ASN  B 381 ( 0.6A)
PHE  A 193 ( 1.3A)
TYR  B 410 ( 1.3A)
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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		6acg ACE2
(Homo
sapiens)		5 / 12
ASN D 572
TRP D 566
TYR D 521
PHE D 400
PHE D 525
1.74A20.20
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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ASP A 385
SER A 500
ASN A 381
PHE C 193
TYR A 410
1.64A17.93
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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ASP C 385
TYR C 383
SER C 500
PHE A 193
TYR C 410
1.58A16.95
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.
3RZE_A_D7VA1201_1
(HISTAMINE H1
RECEPTOR, LYSOZYME
CHIMERA)		6nur NSP12
(SARSr-CoV)		5 / 12
ASP A 390
THR A 402
ASN A 404
PHE A 407
TYR A 674
1.77A19.27
None