Ligand ID: 29E


Drugbank ID:
DB00476
(Duloxetine)


Indication:
For the acute and maintenance treatment of major depressive disorder (MDD), as well as acute management of generalized anxiety disorder. Also used for the management of neuropathic pain associated with diabetic peripheral neuropathy, and fibromyalgia. Has been used in the management of moderate to severe stress urinary incontinence (SUI) in women.

Get human targets for 29E in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND '29E' 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.
4MMD_A_29EA603_1
(TRANSPORTER)		1qz8 POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
PRO B   6
VAL B   7
ALA A 107
SER B 105
GLY A 104
1.67A13.12
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.
4MMD_B_29EB603_1
(TRANSPORTER)		1qz8 POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
PRO B   6
VAL B   7
ALA B   8
GLY A 100
SER B 105
1.57A13.12
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.
4MMD_B_29EB603_1
(TRANSPORTER)		1ssk NUCLEOCAPSID PROTEIN
(SARSr-CoV)		5 / 12
ASP A 122
TYR A  89
TYR A  90
SER A  56
GLY A  57
1.37A13.98
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.
4MM6_A_29EA603_1
(TRANSPORTER)		1xak ORF7A ACCESSORY
PROTEIN
(SARSr-CoV)		5 / 12
ALA A  49
TYR A  60
PHE A  31
SER A  29
GLY A  27
1.52A10.00
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.
4MMD_B_29EB603_1
(TRANSPORTER)		1xak ORF7A ACCESSORY
PROTEIN
(SARSr-CoV)		5 / 12
ALA A  49
TYR A  60
PHE A  31
SER A  29
GLY A  27
1.51A10.17
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.
4MMD_B_29EB603_1
(TRANSPORTER)		1z1j 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
ASP A 289
PRO A 241
ALA A 234
TYR A 239
GLY A 109
1.46A20.19
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.
4MMD_A_29EA603_1
(TRANSPORTER)		1z1j 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
ASP A 289
PRO A 241
ALA A 234
TYR A 239
GLY A 109
1.41A20.19
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2ahm REPLICASE
POLYPROTEIN 1AB,
HEAVY CHAIN
(SARSr-CoV)		5 / 12
VAL G  31
ALA G  30
TYR G  27
SER G  36
GLY G  34
1.31A16.06
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2ajf ACE2
SPIKE PROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 12
TYR F 484
ASP B  38
ALA B  46
GLY F 434
SER B  44
1.58A13.61
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2ajf ACE2
SPIKE PROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 10
TYR F 484
ASP B  38
ALA B  46
GLY F 434
SER B  44
1.59A13.61
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2dd8 IGG HEAVY CHAIN
(Homo
sapiens)		5 / 12
PRO H 123
VAL H 121
SER H 180
SER H 179
GLY H 139
1.57A17.73
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
TYR C  84
VAL C  12
ALA C  69
TYR C  72
PHE C  57
1.60A22.24
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
ALA C 140
TYR C 137
GLY C 101
SER C 104
GLY C 143
1.56A22.24
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.
4MM6_A_29EA603_1
(TRANSPORTER)		2fe8 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
TYR A  84
ALA A  69
TYR A  72
PHE A  57
THR A  11
1.60A22.39
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2ghw ANTI-SCFV ANTIBODY,
80R
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 12
TYR A 484
PRO B 228
TYR B 103
GLY A 434
SER B 101
1.43A14.97
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2ghw ANTI-SCFV ANTIBODY,
80R
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 10
ALA D  33
TYR D  32
GLY C 391
SER D  31
GLY C 488
1.63A18.25
None
CL  C  20 ( 4.1A)
None
None
CL  C  20 ( 4.9A)
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.
4MM6_A_29EA603_1
(TRANSPORTER)		2gri NSP3
(SARSr)		5 / 12
ASP A  92
VAL A  45
PHE A  54
VAL A  58
THR A  49
1.39A14.39
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.
4MM6_A_29EA603_1
(TRANSPORTER)		2h85 PUTATIVE ORF1AB
POLYPROTEIN
(SARSr-CoV)		5 / 12
TYR A 237
ALA A 255
VAL A 236
GLY A 253
THR A 211
1.49A21.78
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2h85 PUTATIVE ORF1AB
POLYPROTEIN
(SARSr-CoV)		5 / 10
TYR A  88
ASP A  87
PRO A  65
VAL A  66
ALA A 160
1.66A21.79
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2ozk URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 10
ASP A 202
PRO B  65
VAL B 162
ALA B 160
GLY B 169
1.63A21.18
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2ozk URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 12
PRO A 111
ALA A 108
GLY A 140
SER A 117
SER A 114
1.53A21.18
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2pwx 3C-LIKE PROTEINASE
(SARS-COV
BJ01)		5 / 10
PRO A   9
VAL A 125
TYR A 126
PHE A   8
SER A 123
1.67A20.66
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2qcy 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
PRO A   9
VAL A 125
ALA A   7
GLY A 149
PHE A 150
1.64A20.38
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 12
PRO B 111
ALA B 108
GLY B 140
SER B 117
SER B 114
1.51A21.18
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.
4MM6_A_29EA603_1
(TRANSPORTER)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 12
VAL B 165
ALA A 283
VAL B 172
SER A 288
GLY A 286
1.47A21.81
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2rhb URIDYLATE-SPECIFIC
ENDORIBONUCLEASE
(SARSr-CoV)		5 / 10
TYR E  88
ASP E  87
PRO E  65
VAL E  66
ALA E 160
1.66A21.18
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.
4MMD_B_29EB603_1
(TRANSPORTER)		2wct NSP3
(SARSr-CoV)		5 / 12
PRO B 588
VAL B 589
ALA B 590
GLY B 614
GLY C 465
1.46A18.70
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.
4MMD_A_29EA603_1
(TRANSPORTER)		2wct NSP3
(SARSr-CoV)		5 / 10
PRO B 588
VAL B 589
ALA B 590
GLY B 614
GLY C 465
1.47A18.70
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.
4MM6_A_29EA603_1
(TRANSPORTER)		2xyr NSP10
PUTATIVE 2'-O-METHYL
TRANSFERASE
(SARSr-CoV)		5 / 12
TYR B  96
VAL A  44
SER B  67
GLY B  69
THR A  48
1.32A12.94
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3atw 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
ASP B 289
PRO B 241
ALA B 234
TYR B 239
GLY B 109
1.61A20.00
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.
4MMD_B_29EB603_1
(TRANSPORTER)		3bgf F26G19 FAB
(Mus
musculus)		5 / 12
PRO H 123
VAL H 121
SER H 181
SER H 180
GLY H 141
1.43A16.80
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.
4MM6_A_29EA603_1
(TRANSPORTER)		3e9s NSP3
(SARSr-CoV)		5 / 12
TYR A  84
ALA A  69
TYR A  72
PHE A  57
THR A  11
1.60A22.35
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.
4MMD_B_29EB603_1
(TRANSPORTER)		3e9s NSP3
(SARSr-CoV)		5 / 12
ALA A 140
TYR A 137
GLY A 101
SER A 104
GLY A 143
1.48A22.20
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3e9s NSP3
(SARSr-CoV)		5 / 10
TYR A  84
VAL A  12
ALA A  69
TYR A  72
PHE A  57
1.64A22.20
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.
4MMD_B_29EB603_1
(TRANSPORTER)		3f9h 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 12
VAL B 114
ALA B 116
GLY B 174
SER B 144
GLY B 143
1.06A20.86
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3f9h 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
VAL B 114
ALA B 116
GLY B 174
SER B 144
GLY B 143
1.05A20.86
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3fzd 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
ASP A 289
PRO A 241
ALA A 234
TYR A 239
GLY A 109
1.64A21.58
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3iwm 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
TYR B 126
TYR B 118
GLY B 138
SER B 123
GLY B 124
1.60A20.00
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3mj5 REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 10
TYR A  84
VAL A  12
ALA A  69
TYR A  72
PHE A  57
1.62A22.20
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.
4MM6_A_29EA603_1
(TRANSPORTER)		3r24 2'-O-METHYL
TRANSFERASE
NSP10 AND NSP11
(SARSr-CoV)		5 / 12
TYR B  96
VAL A  44
SER B  67
GLY B  69
THR A  48
1.35A13.36
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.
4MMD_A_29EA603_1
(TRANSPORTER)		3scj ACE2
SPIKE GLYCOPROTEIN
(Homo
sapiens;
SARSr-CoV)		5 / 10
TYR F 484
ASP B  38
ALA B  65
GLY F 434
SER B  44
1.65A13.45
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.
4MMD_A_29EA603_1
(TRANSPORTER)		4hi3 3C-LIKE PROTEINASE
(SARSr-CoV)		5 / 10
ASP A 289
PRO A 241
ALA A 234
TYR A 239
GLY A 109
1.65A21.19
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.
4MMD_B_29EB603_1
(TRANSPORTER)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
ALA A 140
TYR A 137
GLY A 101
SER A 104
GLY A 143
1.54A21.83
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.
4MMD_A_29EA603_1
(TRANSPORTER)		4m0w REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 10
TYR A 269
ASP A 165
PRO A 300
TYR A 274
GLY A 267
1.62A21.83
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.
4MMD_B_29EB603_1
(TRANSPORTER)		4mm3 PAPAIN-LIKE
PROTEINASE
(SARSr-CoV)		5 / 12
ALA B 140
TYR B 137
GLY B 101
SER B 104
GLY B 143
1.49A22.20
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.
4MM6_A_29EA603_1
(TRANSPORTER)		4ovz PAPAIN-LIKE
PROTEINASE
(SARS-COV
Urbani)		5 / 12
TYR A  84
ALA A  69
TYR A  72
PHE A  57
THR A  11
1.54A22.35
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.
4MMD_A_29EA603_1
(TRANSPORTER)		4rna PAPAIN-LIKE PROTEASE
(Human
betacoronavirus
2c
EMC/2012)		5 / 10
ASP A 217
PRO A 250
VAL A 307
SER A 247
GLY A 248
1.60A20.27
None
None
PO4  A 404 (-4.5A)
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5c8s GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		5 / 12
VAL D 181
ALA D  85
PHE D 183
VAL D 184
SER D 112
1.46A21.22
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5c8s GUANINE-N7
METHYLTRANSFERASE
NSP10
(SARSr-CoV)		5 / 12
VAL A  21
ALA A  20
PHE B 217
GLY B 202
THR B 219
1.58A14.81
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5c8u GUANINE-N7
METHYLTRANSFERASE
(SARSr-CoV)		5 / 12
VAL D 181
ALA D  85
PHE D 183
VAL D 184
SER D 112
1.46A21.35
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.
4MMD_B_29EB603_1
(TRANSPORTER)		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
TYR D  84
VAL D  12
ALA D  69
TYR D  72
PHE D  57
1.58A22.16
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.
4MMD_A_29EA603_1
(TRANSPORTER)		5e6j REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
TYR A 269
ASP A 165
PRO A 300
TYR A 274
GLY A 267
1.57A22.16
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 12
VAL P  21
ALA P  20
PHE C 217
GLY C 202
THR C 219
1.56A15.17
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 12
VAL B 181
ALA B  85
PHE B 183
VAL B 184
SER B 112
1.47A21.96
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.
4MMD_A_29EA603_1
(TRANSPORTER)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 10
TYR D  84
VAL D  12
ALA D  69
TYR D  72
PHE D  57
1.51A22.08
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
TYR D  84
ALA D  69
TYR D  72
PHE D  57
THR D  11
1.48A22.22
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.
4MMD_B_29EB603_1
(TRANSPORTER)		5tl6 REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 12
ALA B 140
TYR B 137
GLY B 101
SER B 104
GLY B 143
1.40A22.08
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5x58 SPIKE GLYCOPROTEIN
(SARS-COV
BJ01)		5 / 12
ALA A 881
PHE A1034
PHE A 784
GLY A 780
THR A 863
1.42A18.43
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.
4MMD_B_29EB603_1
(TRANSPORTER)		5x5c S PROTEIN
(MERS-CoV)		5 / 12
PRO C 370
VAL C 604
TYR C 606
SER C 612
SER C 607
1.42A17.67
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.
4MMD_A_29EA603_1
(TRANSPORTER)		5x5c S PROTEIN
(MERS-CoV)		5 / 10
VAL C 374
ALA C 597
GLY C 615
PHE C 617
GLY C 372
1.47A17.67
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5x5f S PROTEIN
(MERS-CoV)		5 / 12
ASP B 580
VAL B 611
SER B 439
GLY B 610
THR C  63
1.57A17.77
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.
4MMD_A_29EA603_1
(TRANSPORTER)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 10
PRO A 774
ALA B 688
TYR B 689
GLY A 780
SER B 690
1.68A17.24
PRO  A 774 ( 1.1A)
ALA  B 688 ( 0.0A)
TYR  B 689 ( 1.3A)
GLY  A 780 ( 0.0A)
SER  B 690 ( 0.0A)
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ALA A 881
PHE A1034
PHE A 784
GLY A 780
THR A 863
1.47A18.37
ALA  A 881 ( 0.0A)
PHE  A1034 ( 1.3A)
PHE  A 784 ( 1.3A)
GLY  A 780 ( 0.0A)
THR  A 863 ( 0.8A)
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.
4MM6_A_29EA603_1
(TRANSPORTER)		5y3e REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
TYR A  84
ALA A  69
TYR A  72
PHE A  57
THR A  11
1.59A22.41
None
None
NA  A 405 (-4.9A)
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.
4MMD_A_29EA603_1
(TRANSPORTER)		5y3q REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 10
TYR A  84
VAL A  12
ALA A  69
TYR A  72
PHE A  57
1.63A22.26
None
None
None
NA  A 406 (-4.9A)
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.
4MMD_B_29EB603_1
(TRANSPORTER)		5y3q REPLICASE
POLYPROTEIN 1A
(SARSr-CoV)		5 / 12
ALA A 140
TYR A 137
GLY A 101
SER A 104
GLY A 143
1.48A22.26
None
None
None
NA  A 405 ( 3.9A)
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
TYR A 660
VAL A 642
ALA A 676
TYR A 677
SER A 659
1.33A17.24
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.
4MM6_A_29EA603_1
(TRANSPORTER)		6acj SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
TYR C 660
VAL C 642
ALA C 676
TYR C 677
SER C 659
1.30A18.37
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.
4MM6_A_29EA603_1
(TRANSPORTER)		6crv SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ALA B 881
PHE B1034
PHE B 784
GLY B 780
THR B 863
1.57A16.94
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6crx SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ASP B 351
ALA B 371
GLY B 326
PHE B 329
SER B 353
1.51A17.42
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.
4MM6_A_29EA603_1
(TRANSPORTER)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 12
ASP A 171
VAL A 140
PHE A 238
GLY A 145
THR A 236
1.49A17.42
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.
4MMD_A_29EA603_1
(TRANSPORTER)		6cs1 SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 10
TYR A 778
ALA A 864
TYR C 689
GLY A 781
PHE A 782
1.61A17.42
NAG  A1313 (-3.7A)
None
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.
4MMD_A_29EA603_1
(TRANSPORTER)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 10
ASP C 270
PRO C 493
GLY C 272
SER C 487
GLY C 490
1.45A26.79
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
VAL C 125
TYR C 128
TYR C 129
PHE C 283
SER C 431
0.92A26.79
None
None
LEU  C 707 ( 3.9A)
LEU  C 707 (-3.8A)
LEU  C 707 (-4.2A)
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.
4MM6_A_29EA603_1
(TRANSPORTER)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 12
TYR C 129
PHE C 277
PHE C 283
SER C 431
GLY C 434
0.92A27.17
LEU  C 707 ( 3.9A)
LEU  C 707 (-3.3A)
LEU  C 707 (-3.8A)
LEU  C 707 (-4.2A)
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ASP A 376
VAL A 314
GLY A 512
PHE A 316
GLY A 531
1.60A17.02
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.
4MMD_A_29EA603_1
(TRANSPORTER)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 10
ASP A 376
VAL A 314
GLY A 512
PHE A 316
GLY A 531
1.57A17.02
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.
4MM6_A_29EA603_1
(TRANSPORTER)		6nb6 SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 12
ALA B 881
PHE B1034
PHE B 784
GLY B 780
THR B 863
1.54A17.02
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6nb8 S230 ANTIGEN-BINDING
(FAB) FRAGMENT,
HEAVY CHAIN
(Homo
sapiens)		5 / 12
PRO H 137
VAL H 135
SER H 194
SER H 193
GLY H 153
1.44A17.79
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.
4MMD_A_29EA603_1
(TRANSPORTER)		6nur NSP12
(SARSr-CoV)		5 / 10
ASP A 717
VAL A 776
ALA A 771
TYR A 770
GLY A 774
1.47A20.42
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6nur NSP12
(SARSr-CoV)		5 / 12
ASP A 717
VAL A 776
ALA A 771
TYR A 770
GLY A 774
1.47A20.42
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.
4MM6_A_29EA603_1
(TRANSPORTER)		6nur NSP12
(SARSr-CoV)		5 / 12
TYR A 619
VAL A 785
ALA A 784
TYR A 788
THR A 701
1.37A18.93
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6w41 CR3022 FAB HEAVY
CHAIN
(Homo
sapiens)		5 / 12
PRO H 123
VAL H 121
SER H 180
SER H 179
GLY H 139
1.53A15.57
None
None
None
GOL  L 301 (-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.
4MMD_B_29EB603_1
(TRANSPORTER)		6yla HEAVY CHAIN
(Homo
sapiens)		5 / 12
PRO H 127
VAL H 125
SER H 184
SER H 183
GLY H 143
1.60A
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6yla HEAVY CHAIN
(Homo
sapiens)		5 / 12
PRO B 127
VAL B 125
SER B 184
SER B 183
GLY B 143
1.61A
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6ym0 HEAVY CHAIN
(Homo
sapiens)		5 / 12
PRO H 127
VAL H 125
SER H 184
SER H 183
GLY H 143
1.61A
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6yor IGG H CHAIN
(Homo
sapiens)		5 / 12
PRO B 127
VAL B 125
SER B 184
SER B 183
GLY B 143
1.60A
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.
4MMD_B_29EB603_1
(TRANSPORTER)		6yor IGG H CHAIN
(Homo
sapiens)		5 / 12
PRO H 127
VAL H 125
SER H 184
SER H 183
GLY H 143
1.60A
None