Ligand ID: A80


Drugbank ID:
DB04942
(Tamibarotene)


Indication:
Investigated for use/treatment in leukemia (unspecified).

Get human targets for A80 in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'A80' 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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		1qz8 POLYPROTEIN 1AB
(SARSr-CoV)		6 / 12
LEU A  88
THR B 109
THR A 109
VAL A 110
GLY A 100
LEU B 112
1.79A19.05
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		2amq 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
PHE A   8
VAL A  13
VAL A 114
THR A 111
ARG A 298
1.50A18.65
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		2dd8 IGG HEAVY CHAIN
(Homo
sapiens)		5 / 12
VAL H  67
LEU H  82
VAL H  18
THR H 107
VAL H 109
1.22A18.43
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
PHE B  32
LEU B  37
VAL B  42
THR B   5
GLY B  53
1.32A16.04
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		2gdt NSP1 (EC 3.4.22.-)
P65 HOMOLOG
LEADER PROTEIN
(SARSr)		5 / 12
LEU A   5
VAL A 110
THR A  68
VAL A  75
GLY A   1
1.19A21.64
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		2op9 REPLICASE
POLYPROTEIN 1AB
(PP1AB, ORF1AB)
3C-LIKE PROTEINASE
(3CL-PRO, 3CLP)
(SARSr-CoV)		5 / 12
PHE B   8
VAL B  13
VAL B 114
THR B 111
ARG B 298
1.47A18.51
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		2q6g REPLICASE
POLYPROTEIN 1AB
(SARS-COV
BJ01)		5 / 12
PHE A   8
VAL A  13
VAL A 114
THR A 111
ARG A 298
1.50A19.54
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3aw1 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU B  67
VAL B  68
THR B  93
VAL B  91
ARG B  76
1.46A19.54
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3d0i ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
LEU A 554
VAL A 573
THR A 517
GLY A 405
TYR A 207
1.49A13.61
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3e9s NSP3
(SARSr-CoV)		5 / 12
PHE A  32
LEU A  37
VAL A  42
THR A   5
GLY A  53
1.34A16.25
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3m3s 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
PHE A   8
VAL A  13
VAL A 114
THR A 111
ARG A 298
1.49A19.54
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3m3v 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
PHE A   8
VAL A  13
VAL A 114
THR A 111
ARG A 298
1.50A18.39
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3mj5 REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
PHE A  32
LEU A  37
VAL A  42
THR A   5
GLY A  53
1.34A16.30
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3sck ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 12
LEU A 554
VAL A 573
THR A 517
GLY A 405
TYR A 207
1.43A13.61
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		3szn 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  67
VAL A  68
THR A  93
VAL A  91
ARG A  76
1.45A19.54
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		4hi3 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
LEU A  67
VAL A  68
THR A  93
VAL A  91
ARG A  76
1.41A18.53
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr)		5 / 12
PHE A  32
LEU A  37
VAL A  42
THR A   5
GLY A  53
1.33A16.67
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
PHE A  32
LEU A  37
VAL A  42
THR A   5
GLY A  53
1.28A16.46
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
PHE D  32
LEU D  37
VAL D  42
THR D   5
GLY D  53
1.30A16.20
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		5x59 S PROTEIN
(MERS-CoV)		5 / 12
VAL B 802
LEU B 835
VAL B1082
THR B1077
GLY B 931
1.51A7.59
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
LEU B 636
THR A 841
VAL B 601
GLY B 653
LEU A 749
1.45A9.26
LEU  B 636 ( 0.6A)
THR  A 841 ( 0.8A)
VAL  B 601 ( 0.6A)
GLY  B 653 ( 0.0A)
LEU  A 749 ( 0.6A)
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		5y3e REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
PHE A  32
LEU A  37
VAL A  42
THR A   5
GLY A  53
1.46A16.15
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6ack SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
LEU B1016
VAL B1015
VAL B 860
GLY B 867
LEU B 898
1.21A9.26
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6ack ACE2
(Homo
sapiens)		5 / 12
PHE D 464
VAL D 185
LEU D 186
LEU D 456
ARG D 460
1.46A13.61
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
VAL B1078
THR C 869
ARG B1089
GLY B1075
TYR B1049
1.43A8.11
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
VAL A1078
THR B 869
ARG A1089
GLY A1075
TYR A1049
1.34A8.11
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6jyt HELICASE
(SARSr-CoV)		5 / 12
LEU B  14
VAL B  42
THR B  37
VAL B  34
LEU B 130
1.49A12.19
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6lzg ACE2
(Homo
sapiens)		5 / 12
LEU A 554
VAL A 573
THR A 517
GLY A 405
TYR A 207
1.48A13.61
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6m17 ACE2
(Homo
sapiens)		5 / 12
LEU D 554
VAL D 573
THR D 517
GLY D 405
TYR D 207
1.35A10.57
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
VAL B1078
THR A 869
ARG B1089
GLY B1075
TYR B1049
1.45A8.00
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6w41 CR3022 FAB HEAVY
CHAIN
(Homo
sapiens)		5 / 12
LEU H  45
THR H 110
THR H 108
LEU H 170
TYR H 176
1.43A16.56
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6w41 CR3022 FAB HEAVY
CHAIN
CR3022 FAB LIGHT
CHAIN
(Homo
sapiens)		5 / 12
VAL H 152
VAL H 181
THR L 178
VAL L 133
LEU H 170
1.50A16.56
None
None
GOL  L 301 (-3.6A)
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6yla HEAVY CHAIN
LIGHT CHAIN
(Homo
sapiens)		5 / 12
VAL H 156
VAL H 185
THR L 184
VAL L 139
LEU H 174
1.43A
None
None
None
None
MLI  H 304 (-4.8A)
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6yla HEAVY CHAIN
LIGHT CHAIN
(Homo
sapiens)		5 / 12
VAL B 156
VAL B 185
THR C 184
VAL C 139
LEU B 174
1.46A
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6ym0 HEAVY CHAIN
LIGHT CHAIN
(Homo
sapiens)		5 / 12
VAL H 156
VAL H 185
THR L 184
VAL L 139
LEU H 174
1.43A
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6yor IGG H CHAIN
IGG L CHAIN
(Homo
sapiens)		5 / 12
VAL B 156
VAL B 185
THR C 184
VAL C 139
LEU B 174
1.43A
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.
2CBR_A_A80A201_1
(PROTEIN (CRABP-I))		6yor IGG H CHAIN
IGG L CHAIN
(Homo
sapiens)		5 / 12
VAL H 156
VAL H 185
THR L 184
VAL L 139
LEU H 174
1.43A
None