Ligand ID: 0U9


Drugbank ID:
DB01128
(Bicalutamide)


Indication:
For treatment (together with surgery or LHRH analogue) of advanced prostatic cancer.

Get human targets for 0U9 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '0U9' AND SARS-COV-2 / COVID-19 STRUCTURES

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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6lxt SPIKE PROTEIN S2
(SARS-CoV-2)		5 / 12
LEU B 948
ALA A 944
THR A 941
ALA B 944
THR B 941
1.39A15.03
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6m3m NUCLEOCAPSID PROTEIN
(SARS-CoV-2)		5 / 12
PHE A  67
LEU A 160
TRP A 109
ALA A 174
THR A  58
1.52A17.95
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6m71 NSP12
(SARS-CoV-2)		5 / 12
TYR A 674
VAL A 667
ARG A 457
ALA A 558
THR A 556
1.43A19.77
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6m71 NSP8
(SARS-CoV-2)		5 / 12
TYR B 138
LEU B 169
VAL B 186
ALA B 188
THR B 146
1.79A19.32
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6m71 NSP12
(SARS-CoV-2)		5 / 12
TYR A 530
LEU A 527
VAL A 373
ARG A 654
ALA A 376
1.76A19.77
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6vsb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
PHE A 802
TYR C 707
VAL C 705
ALA A 893
THR A 887
1.47A16.90
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6vxx SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
PHE B 802
TYR A 707
VAL A 705
ALA B 893
THR B 887
1.52A15.85
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6vyb SPIKE GLYCOPROTEIN
(SARS-CoV-2)		5 / 12
PHE C 802
TYR B 707
VAL B 705
ALA C 893
THR C 887
1.49A15.85
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
TYR B  56
LEU B  80
ALA B 131
GLU B  67
ALA B  68
1.78A20.83
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
TYR C 264
ARG C 166
ALA C 114
GLU C 167
THR C 168
1.40A20.83
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6w9c PAPAIN-LIKE
PROTEINASE
(SARS-CoV-2)		5 / 12
TYR A  56
VAL A  11
ALA A  68
THR A  74
ALA A 131
1.71A20.83
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wiq NSP7
NSP8
(SARS-CoV-2)		5 / 12
PHE B  92
LEU A  56
VAL A  53
ALA B 150
ALA B 110
1.70A16.18
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		5 / 12
LEU B  73
VAL B  70
ALA B  95
ALA B  81
THR B  84
1.69A23.29
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wlc URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARS-CoV-2)		5 / 12
LEU A  73
VAL A  70
ALA A  95
ALA A  81
THR A  84
1.68A23.29
None
EDO  A 408 (-4.0A)
None
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wqd NSP7
NSP8
(SARS-CoV-2)		5 / 12
PHE D  92
LEU C  56
VAL C  53
ALA D 150
ALA D 110
1.69A16.18
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wqd NSP7
NSP8
(SARS-CoV-2)		5 / 12
PHE B  92
LEU A  56
VAL A  53
ALA B 150
ALA B 110
1.71A16.18
None
None
EDO  B 302 ( 4.8A)
EDO  B 302 (-3.7A)
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wrh PEPTIDASE C16
(SARS-CoV-2)		5 / 12
TYR A  56
VAL A  11
ALA A  68
THR A  74
ALA A 131
1.73A19.96
None
CL  A 506 (-3.7A)
None
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6wrh PEPTIDASE C16
(SARS-CoV-2)		6 / 12
TYR A  56
LEU A  80
PHE A  79
ALA A 131
GLU A  67
ALA A  68
1.76A19.96
None
None
None
None
CL  A 506 (-3.5A)
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 12
PHE D  92
LEU C  56
VAL C  53
ALA D 150
ALA D 110
1.74A14.77
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 12
PHE B  92
LEU A  56
VAL A  53
ALA B 150
ALA B 110
1.75A14.77
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6yhu REPLICASE
POLYPROTEIN 1A
(SARS-CoV-2)		5 / 12
LEU D 128
VAL D 130
THR D 141
ALA D 152
THR D 148
1.78A14.77
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6ynq REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 12
TYR A  54
LEU A  57
THR A  24
GLU A  47
THR A  45
1.71A21.89
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		6ynq REPLICASE
POLYPROTEIN 1AB
(SARS-CoV-2)		5 / 12
TYR A  54
LEU A  57
THR A  25
GLU A  47
THR A  45
1.76A21.89
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7btf NSP7
NSP8
(SARS-CoV-2)		5 / 12
PHE D  92
LEU C  56
VAL C  53
ALA D 150
ALA D 110
1.52A19.32
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7btf NSP12
(SARS-CoV-2)		5 / 12
LEU A 240
PHE A  45
ARG A 733
ALA A 125
THR A 206
1.79A19.77
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv1 NSP12
(SARS-CoV-2)		5 / 12
TYR A 530
LEU A 527
ALA A 376
THR A 538
GLU A 658
1.64A19.69
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv1 NSP12
NSP8
(SARS-CoV-2)		5 / 12
VAL A 398
ARG B 190
ALA A 382
ALA B 125
THR B 124
1.70A19.69
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv1 NSP7
NSP8
(SARS-CoV-2)		5 / 12
PHE D  92
LEU C  56
VAL C  53
ALA D 150
ALA D 110
1.60A18.34
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv1 NSP8
(SARS-CoV-2)		5 / 12
TYR B 138
LEU B 169
VAL B 186
ALA B 188
THR B 146
1.78A18.34
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
TYR A 674
VAL A 667
ARG A 457
ALA A 558
THR A 556
1.49A19.69
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv2 NSP12
(SARS-CoV-2)		5 / 12
TYR A 748
PHE A 753
ALA A 699
THR A 701
ALA A 706
1.79A19.69
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.
4FIA_A_0U9A601_1
(CHOLESTEROL
24-HYDROXYLASE)		7bv2 NSP8
(SARS-CoV-2)		5 / 12
TYR B 138
LEU B 169
VAL B 186
ALA B 188
THR B 146
1.76A18.34
None