Ligand ID: C5E


Drugbank ID:
DB09028
(Cytisine)


Indication:
Indicated for use in smoking cessation.

Get human targets for C5E in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'C5E' 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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		4 / 8
TYR A 234
VAL A 221
CYH C 271
ILE A 223
1.77A22.29
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2ga6 ORF1A POLYPROTEIN
(SARSr-CoV)		4 / 8
VAL N 108
TYR N  76
CYH N  90
CYH N  77
1.69A20.45
None
None
ZN  N 998 (-2.4A)
ZN  N 998 (-2.2A)
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		4 / 8
TYR B  88
VAL B 162
CYH A 290
ILE B  63
1.79A20.95
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3d0h ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		4 / 8
TYR A 217
VAL A 226
TYR A 207
ILE A 223
1.73A15.53
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		3i6k BETA-2-MICROGLOBULIN
(Homo
sapiens)		4 / 8
VAL B  27
TYR B  10
TYR B  26
ILE B   7
1.78A20.29
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		5x4r S PROTEIN
(MERS-CoV)		4 / 8
TYR A 316
TRP A 253
TYR A 314
ILE A 120
1.78A18.59
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		5x5f S PROTEIN
(MERS-CoV)		4 / 8
TYR C1192
VAL C1181
TYR C1186
ILE C 782
1.61A9.94
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6jyt HELICASE
(SARSr-CoV)		4 / 8
TYR B 541
VAL B 563
CYH B 444
ILE B 565
1.74A16.35
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6m1d SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		4 / 8
TYR A 139
TRP A 150
VAL A 172
ILE A 407
1.36A16.06
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.
4BQT_C_C5EC301_0
(SOLUBLE
ACETYLCHOLINE
RECEPTOR)		6nur NSP12
(SARSr-CoV)		4 / 8
TYR A 689
VAL A 588
TYR A 483
ILE A 757
1.40A12.36
None