Ligand ID: CHC


Drugbank ID:
DB05990
(Obeticholic acid)


Indication:
Investigated for use/treatment in liver disease.

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

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'CHC' 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.
1OSV_B_CHCB201_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
1.69A21.96
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.
1OSV_A_CHCA202_1
(BILE ACID RECEPTOR)		3bgf F26G19 FAB
(Mus
musculus)		5 / 12
ALA B  50
PHE B  63
PHE C  98
ILE B  37
TYR B  90
1.77A21.59
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.
1OSV_B_CHCB201_2
(BILE ACID RECEPTOR)		3i6k BETA-2-MICROGLOBULIN
HLA, A-2
(Homo
sapiens)		4 / 5
HIS A  93
ARG A  82
ILE A  23
HIS B  31
1.34A25.53
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.
1OSV_B_CHCB201_2
(BILE ACID RECEPTOR)		3i6l BETA-2-MICROGLOBULIN
HLA, A-24
(Homo
sapiens)		4 / 5
HIS E  13
ARG E  12
ILE D 213
HIS D 188
1.76A20.43
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.
1OT7_A_CHCA1001_1
(BILE ACID RECEPTOR)		3i6l HLA, A-24
NUCLEOPROTEIN
PEPTIDE
(Homo
sapiens;
SARSr-CoV)		5 / 12
PHE F   2
ARG D   6
TYR D 159
HIS D  70
TRP D 147
1.50A7.07
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.
1OSV_A_CHCA202_1
(BILE ACID RECEPTOR)		4ow0 PAPAIN-LIKE PROTEASE
(SARS-COV
Urbani)		5 / 12
ALA A 145
ARG A 141
PHE A 128
ILE A 152
TYR A  84
1.61A23.46
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_A_CHCA1001_1
(BILE ACID RECEPTOR)		4rna PAPAIN-LIKE PROTEASE
(Human
betacoronavirus
2c
EMC/2012)		5 / 12
MET A  95
ARG A 102
SER A 145
PHE A 148
ILE A 152
1.78A23.25
PO4  A 402 (-4.1A)
None
PO4  A 402 (-4.7A)
None
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.
1OSV_A_CHCA202_1
(BILE ACID RECEPTOR)		4rna PAPAIN-LIKE PROTEASE
(Human
betacoronavirus
2c
EMC/2012)		5 / 12
MET A  95
ARG A 102
SER A 145
PHE A 148
ILE A 152
1.75A22.73
PO4  A 402 (-4.1A)
None
PO4  A 402 (-4.7A)
None
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.
1OSV_A_CHCA202_1
(BILE ACID RECEPTOR)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
ALA D 145
ARG D 141
PHE D 128
ILE D 152
TYR D  84
1.67A23.62
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.
1OSV_B_CHCB201_1
(BILE ACID RECEPTOR)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
PHE A 168
SER A 165
ILE A 164
ILE A 125
TRP A 101
1.58A9.88
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.
1OT7_A_CHCA1001_1
(BILE ACID RECEPTOR)		5x5b SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
PHE A 168
SER A 165
ILE A 164
ILE A 125
TRP A 101
1.63A9.88
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.
1OT7_A_CHCA1001_1
(BILE ACID RECEPTOR)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
PHE C 168
SER C 165
ILE C 164
ILE C 125
TRP C 101
1.54A10.11
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.
1OSV_B_CHCB201_1
(BILE ACID RECEPTOR)		6acg SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
PHE C 168
SER C 165
ILE C 164
ILE C 125
TRP C 101
1.52A10.06
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.
1OSV_A_CHCA202_1
(BILE ACID RECEPTOR)		6ack SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
MET A 107
PHE A  69
ARG A 232
ILE A  87
TYR A 252
1.67A10.06
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.
1OSV_B_CHCB201_1
(BILE ACID RECEPTOR)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
LEU C 132
MET C 107
PHE C 157
ILE C 226
ILE C 115
1.75A9.55
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.
1OSV_B_CHCB201_2
(BILE ACID RECEPTOR)		6iex BETA-2-MICROGLOBULIN
MHC CLASS I ANTIGEN
(Homo
sapiens)		4 / 5
HIS A  93
ARG A  82
ILE A  23
HIS B  31
1.61A20.07
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_A_CHCA1001_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
1.69A14.20
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.
1OSV_B_CHCB201_1
(BILE ACID RECEPTOR)		6m18 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
LEU C 482
MET C 197
PHE C 400
ILE C 132
MET C 137
1.73A17.36
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.
1OSV_B_CHCB201_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
1.72A12.63
None