Ligand ID: IU5


Drugbank ID:
DB01586
(Ursodeoxycholic acid)


Indication:
The drug reduces cholesterol absorption and is used to dissolve (cholesterol) gallstones in patients who want an alternative to surgery.

Get human targets for IU5 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'IU5' 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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		1z1i 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  86
MET A 162
HIS A 163
MET A 165
TYR A  54
1.58A22.84
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		1z1j 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU B1086
MET B1162
HIS B1163
MET B1165
TYR B1054
1.64A23.18
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		2cjr NUCLEOCAPSID PROTEIN
(SARS-COV
TW1)		5 / 12
LEU H 353
MET G 323
ILE G 321
PHE G 316
ILE H 305
1.70A21.96
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		2gt8 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  86
MET A 162
HIS A 163
MET A 165
TYR A  54
1.66A22.84
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		2pwx 3C-LIKE PROTEINASE
(SARS-COV
BJ01)		5 / 12
LEU A  86
MET A 162
HIS A 163
MET A 165
TYR A  54
1.68A22.84
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		2qcy 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  86
MET A 162
HIS A 163
MET A 165
TYR A  54
1.75A22.84
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		3aw1 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  86
MET A 162
HIS A 163
MET A 165
TYR A  54
1.65A22.84
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		3f9h 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  86
MET A 162
HIS A 163
MET A 165
TYR A  54
1.62A22.73
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
LEU A 174
MET A 170
HIS A 172
ILE A 152
PHE A 148
1.71A23.62
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		5b6o 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU B  86
MET B 162
HIS B 163
MET B 165
TYR B  54
1.61A23.18
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		5tl7 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
LEU B 174
MET B 170
HIS B 172
ILE B 152
PHE B 148
1.74A23.24
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		5x4r S PROTEIN
(MERS-CoV)		5 / 12
LEU A 172
HIS A 208
ILE A 143
ILE A 296
TYR A 231
1.65A21.28
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		5x59 S PROTEIN
(MERS-CoV)		5 / 12
LEU C 172
HIS C 208
ILE C 143
ILE C 296
TYR C 231
1.66A10.14
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
HIS C1030
MET C1032
ILE C 891
PHE C 888
ILE C 905
1.31A9.88
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.
1IHI_B_IU5B327_1
(3-ALPHA-HYDROXYSTERO
ID DEHYDROGENASE)		5x5f S PROTEIN
(MERS-CoV)		5 / 9
VAL A1022
TYR A 794
VAL A 898
ILE A 900
GLU A 944
1.65A12.62
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.
1IHI_A_IU5A326_1
(3-ALPHA-HYDROXYSTERO
ID DEHYDROGENASE)		5x5f S PROTEIN
(MERS-CoV)		5 / 10
VAL A1022
TYR A 794
VAL A 898
ILE A 900
GLU A 944
1.66A12.62
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
HIS C1030
MET C1032
ILE C 891
PHE C 888
ILE C 905
1.36A10.02
HIS  C1030 ( 1.0A)
MET  C1032 ( 0.0A)
ILE  C 891 ( 0.7A)
PHE  C 888 ( 1.3A)
ILE  C 905 ( 0.7A)
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
HIS A1030
MET A1032
ILE A 891
PHE A 888
ILE A 905
1.32A10.11
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6ack ACE2
(Homo
sapiens)		5 / 12
LEU D 456
ARG D 204
PHE D 464
TYR D 510
TYR D 199
1.76A16.18
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
HIS C1030
MET C1032
ILE C 891
PHE C 888
ILE C 905
1.42A9.55
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
HIS A1030
MET A1032
ILE A 891
PHE A 888
ILE A 905
1.35A10.15
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6m17 ACE2
(Homo
sapiens)		5 / 12
ARG B 705
ILE B 727
PHE B 724
ILE B 711
TYR B 649
1.66A14.20
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
HIS B1030
MET B1032
ILE B 891
PHE B 888
ILE B 905
1.22A9.96
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.
1OT7_B_IU5B1002_1
(BILE ACID RECEPTOR)		6nus NSP12
(SARSr-CoV)		5 / 12
LEU A 241
MET A 124
ILE A 145
ILE A 244
TYR A 788
1.68A12.41
None