POTENTIAL TARGETS FROM HUMAN (RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES)
1) User may click on the DrReposER ID (the second 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 through AutoDock Vina.


DrReposER ID / Desc. Hit
PDBID
Hit
Macromolecule
Res.
Matches
Interface HETATM RMSD Seq.
Identity (%)
View 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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
1d7w MYELOPEROXIDASE
(Homo
sapiens)
4 / 8LEU C 464
TYR C 468
ILE A  68
ILE C 397
None
0.75A21.11
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
1u6g TIP120 PROTEIN
(Homo
sapiens)
4 / 8LEU C 892
ILE C 932
ILE C 916
ILE C 917
None
0.74A16.15
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
1y8p [PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 3
(Homo
sapiens)
4 / 8LEU A  57
TYR A  84
HIS A 119
ILE A 165
None
0.73A64.59
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2a2d N-ACETYLGALACTOSAMIN
E KINASE
(Homo
sapiens)
4 / 8LEU A 249
ILE A 315
ILE A 300
ILE A 306
None
0.80A22.76
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2bu2 PYRUVATE
DEHYDROGENSAE KINASE
ISOENZYME 2
(Homo
sapiens)
8 / 8LEU A  53
TYR A  80
ILE A 111
HIS A 115
ARG A 154
ILE A 157
ARG A 158
ILE A 161
None
0.17A100.00
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2dnw ACYL CARRIER PROTEIN
(Homo
sapiens)
4 / 8LEU A  24
ILE A  81
ILE A  55
ILE A  56
None
0.82A15.38
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2eax PEPTIDOGLYCAN
RECOGNITION
PROTEIN-I-BETA
(Homo
sapiens)
4 / 8LEU A 345
ILE A 330
ILE A 238
ILE A 307
None
0.81A18.20
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2h3m TIGHT JUNCTION
PROTEIN ZO-1
(Homo
sapiens)
4 / 8LEU A  95
ILE A 104
ILE A  38
ILE A  56
None
0.82A11.08
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2irw CORTICOSTEROID
11-BETA-DEHYDROGENAS
E ISOZYME 1
(Homo
sapiens)
4 / 8LEU A  54
ILE A 117
ILE A 246
ILE A 245
None
0.83A22.92
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2iwq MULTIPLE PDZ DOMAIN
PROTEIN
(Homo
sapiens)
4 / 8LEU A1202
ILE A1208
ILE A1164
ILE A1166
None
0.82A15.52
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2kiv ANKYRIN REPEAT AND
STERILE ALPHA MOTIF
DOMAIN-CONTAINING
PROTEIN 1B
(Homo
sapiens)
4 / 8LEU A  20
ILE A  55
ILE A  44
ILE A  46
None
0.78A16.46
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2kiv ANKYRIN REPEAT AND
STERILE ALPHA MOTIF
DOMAIN-CONTAINING
PROTEIN 1B
(Homo
sapiens)
4 / 8TYR A  16
ILE A  44
ILE A  55
ARG A  52
None
0.83A16.46
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2ou2 HISTONE
ACETYLTRANSFERASE
HTATIP
(Homo
sapiens)
4 / 8TYR A 365
ILE A 370
ILE A 398
ILE A 392
None
0.81A23.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2q8h [PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1
(Homo
sapiens)
5 / 8LEU A  87
TYR A 114
ARG A 188
ILE A 191
ARG A 192
None
TF4  A 438 (-3.8A)
TF4  A 438 (-4.2A)
TF4  A 438 (-3.4A)
TF4  A 438 ( 4.8A)
0.82A68.56
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2q8h [PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1
(Homo
sapiens)
5 / 8LEU A  87
TYR A 114
ILE A 145
ARG A 188
ILE A 191
None
TF4  A 438 (-3.8A)
None
TF4  A 438 (-4.2A)
TF4  A 438 (-3.4A)
0.61A68.56
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
2zkj [PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 4
(Homo
sapiens)
4 / 8LEU A  65
TYR A  92
HIS A 127
ARG A 166
None
0.71A65.32
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
3c5w PP2A A SUBUNIT
(Homo
sapiens)
5 / 8LEU A  35
ILE A 408
ARG A  28
ILE A  32
ILE A 423
None
1.22A22.78
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.
2BU8_A_TF4A1379_1
(PYRUVATE
DEHYDROGENASE KINASE
ISOENZYME 2)
3jwo HIV-1 GP120 ENVELOPE
GLYCOPROTEIN
(Homo
sapiens)
4 / 8LEU A 483
TYR A 486
ILE A 251
ILE A 215
None
0.67A22.47
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
1ek6 UDP-GALACTOSE
4-EPIMERASE
(Homo
sapiens)
4 / 6LEU A  22
TYR A  27
ILE A  86
ILE A 252
None
TMA  A 952 ( 3.6A)
None
None
0.99A21.84
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
1kgd PERIPHERAL PLASMA
MEMBRANE CASK
(Homo
sapiens)
4 / 6LEU A 901
ILE A 829
ARG A 747
ILE A 750
None
0.96A19.05
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
1m9i ANNEXIN VI
(Homo
sapiens)
4 / 6LEU A 203
ILE A 226
ILE A 249
ARG A 250
None
0.92A20.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
2bu2 PYRUVATE
DEHYDROGENSAE KINASE
ISOENZYME 2
(Homo
sapiens)
4 / 6LEU A  53
ILE A 111
ARG A 158
ILE A 157
None
0.89A68.56
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
2bu2 PYRUVATE
DEHYDROGENSAE KINASE
ISOENZYME 2
(Homo
sapiens)
5 / 6LEU A  53
TYR A  80
ARG A 154
ILE A 157
ARG A 158
None
0.84A68.56
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
2bu2 PYRUVATE
DEHYDROGENSAE KINASE
ISOENZYME 2
(Homo
sapiens)
5 / 6LEU A  53
TYR A  80
ILE A 111
ARG A 154
ILE A 157
None
0.57A68.56
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
2nz0 POTASSIUM
VOLTAGE-GATED
CHANNEL SUBFAMILY D
MEMBER 3
(Homo
sapiens)
4 / 6LEU B  44
TYR B  82
ILE B  42
ARG B  55
None
0.96A13.78
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
2r2p EPHRIN TYPE-A
RECEPTOR 5
(Homo
sapiens)
4 / 6LEU A 791
ILE A 727
ARG A 799
ARG A 823
None
None
SO4  A   1 ( 3.1A)
SO4  A   1 ( 3.9A)
0.94A20.14
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
3gov MASP-1
(Homo
sapiens)
4 / 6LEU A 304
TYR A 319
ILE A 347
ILE A 312
None
0.80A17.84
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
3ia8 THAP
DOMAIN-CONTAINING
PROTEIN 4
(Homo
sapiens)
4 / 6LEU A 106
ILE A  74
ARG A 129
ILE A 108
None
None
HEM  A   1 (-3.5A)
None
0.95A17.38
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
3ksy SON OF SEVENLESS
HOMOLOG 1
(Homo
sapiens)
5 / 6LEU A 343
TYR A 298
ILE A 245
ILE A 222
ARG A 227
None
1.40A16.87
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
3my0 SERINE/THREONINE-PRO
TEIN KINASE RECEPTOR
R3
(Homo
sapiens)
4 / 6LEU A 251
TYR A 246
ILE A 326
ILE A 256
None
0.97A20.89
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
3uo7 G/T
MISMATCH-SPECIFIC
THYMINE DNA
GLYCOSYLASE
(Homo
sapiens)
4 / 6LEU A 292
ILE A 187
ARG A 225
ILE A 226
None
0.83A20.56
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
4aqb MANNAN-BINDING
LECTIN SERINE
PROTEASE 1
(Homo
sapiens)
4 / 6LEU A 304
TYR A 319
ILE A 347
ILE A 312
None
0.78A21.86
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
4c02 ACTIVIN RECEPTOR
TYPE-1
(Homo
sapiens)
4 / 6LEU A 257
TYR A 252
ILE A 332
ILE A 262
None
0.84A23.92
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
4fg8 CALCIUM/CALMODULIN-D
EPENDENT PROTEIN
KINASE TYPE 1
(Homo
sapiens)
4 / 6LEU A 211
ILE A 158
ILE A 107
ARG A 106
None
0.99A21.76
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
4hjj ANTI-IL12 ANTI-IL18
DFAB LIGHT CHAIN
(Homo
sapiens)
5 / 6LEU L 186
TYR L 199
ILE L 171
ILE L 188
ARG L 174
None
1.33A19.95
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
4igd MANNAN-BINDING
LECTIN SERINE
PROTEASE 1
(Homo
sapiens)
4 / 6LEU A 304
TYR A 319
ILE A 347
ILE A 312
None
0.86A20.55
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
5a4p UBIQUITIN-CONJUGATIN
G ENZYME E2 Z
(Homo
sapiens)
4 / 6LEU A 313
TYR A 310
ARG A 245
ILE A 249
PEG  A1332 (-4.9A)
None
None
None
0.97A20.97
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
5g53 ADENOSINE RECEPTOR
A2A
ENGINEERED DOMAIN OF
HUMAN G ALPHA S LONG
ISOFORM
(Homo
sapiens)
4 / 6LEU C 393
TYR C 391
ILE A 238
ILE A 200
None
1.01A18.27
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.
2Q8H_A_TF4A438_1
([PYRUVATE
DEHYDROGENASE
[LIPOAMIDE]] KINASE
ISOZYME 1)
5gw9 GRANULOCYTE
COLONY-STIMULATING
FACTOR
(Homo
sapiens)
4 / 6LEU A  36
TYR A  40
ILE A  96
ARG A 147
None
0.94A18.45