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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		1jcn INOSINE
MONOPHOSPHATE
DEHYDROGENASE I
(Homo
sapiens)		4 / 6ALA A 308
LYS A 311
ASP A 315
ALA A 316
None
0.45A16.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		1o1j HEMOGLOBIN ALPHA
CHAIN
(Homo
sapiens)		4 / 6LYS A  61
ASP A  64
ALA A  65
LEU A  83
HEM  A 284 (-3.7A)
None
HEM  A 284 ( 4.0A)
HEM  A 284 (-4.4A)
0.43A43.46
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		1u31 NAD(P)
TRANSHYDROGENASE,
MITOCHONDRIAL
(Homo
sapiens)		5 / 6ALA A  59
LYS A 191
ASP A 195
ALA A 196
LEU A  35
NDP  A 300 (-3.5A)
None
None
None
None
1.31A20.19
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		1u31 NAD(P)
TRANSHYDROGENASE,
MITOCHONDRIAL
(Homo
sapiens)		4 / 6LYS A 191
LYS A 192
ASP A 195
ALA A 196
None
0.44A20.19
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		1vka MICROTUBULE-ASSOCIAT
ED PROTEIN RP/EB
FAMILY MEMBER 1
(Homo
sapiens)		4 / 6LYS A 112
LYS A 113
ASP A 116
ALA A 117
None
0.39A21.76
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		2qjz MICROTUBULE-ASSOCIAT
ED PROTEIN RP/EB
FAMILY MEMBER 1
(Homo
sapiens)		4 / 6LYS A 112
LYS A 113
ASP A 116
ALA A 117
None
0.43A20.13
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		2wkp NPH1-1, RAS-RELATED
C3 BOTULINUM TOXIN
SUBSTRATE 1
(Avena
sativa;
Homo
sapiens)		4 / 6ALA A 461
LYS A 465
ASP A 468
ALA A 469
None
0.17A18.54
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		3co1 MICROTUBULE-ASSOCIAT
ED PROTEIN RP/EB
FAMILY MEMBER 3
(Homo
sapiens)		4 / 6LYS A 112
LYS A 113
ASP A 116
ALA A 117
None
0.42A21.57
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		4po2 HEAT SHOCK 70 KDA
PROTEIN 1A/1B
(Homo
sapiens)		4 / 6ALA A 565
LYS A 568
LYS A 569
ASP A 572
None
0.32A20.35
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		5hzh RAS-RELATED C3
BOTULINUM TOXIN
SUBSTRATE
1,NPH1-1,RAS-RELATED
C3 BOTULINUM TOXIN
SUBSTRATE 1
(Avena
sativa;
Homo
sapiens)		4 / 6ALA A 108
LYS A 112
ASP A 115
ALA A 116
None
0.37A19.02
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		5hzk INTERSECTIN-1,NPH1-1
,INTERSECTIN-1
(Avena
sativa;
Homo
sapiens)		4 / 6ALA B1366
LYS B1370
ASP B1373
ALA B1374
None
0.33A14.14
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.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		5ii0 CALCITONIN RECEPTOR
(Homo
sapiens)		4 / 6LYS A  46
LYS A  47
ASP A  50
ALA A  51
None
0.20A19.05
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1IWH_A_PEMA501_1
(HEMOGLOBIN ALPHA
CHAIN)		5wog HEMOGLOBIN SUBUNIT
ALPHA
(Homo
sapiens)		5 / 6LYS A  60
LYS A  61
ASP A  64
ALA A  65
LEU A  83
None
HEM  A 201 (-2.5A)
None
HEM  A 201 ( 3.8A)
HEM  A 201 (-4.3A)
0.56A86.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1ch4 MODULE-SUBSTITUTED
CHIMERA HEMOGLOBIN
BETA-ALPHA
(Homo
sapiens)		4 / 8PRO A 100
LYS A 104
THR A 142
TYR A 145
None
1.13A60.81
82.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1ch4 MODULE-SUBSTITUTED
CHIMERA HEMOGLOBIN
BETA-ALPHA
(Homo
sapiens)		4 / 8PRO A 100
THR A 139
THR A 142
TYR A 145
None
0.61A60.81
82.19
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1hfh FACTOR H, 15TH AND
16TH C-MODULE PAIR
(Homo
sapiens)		4 / 8PRO A   9
LYS A  54
THR A  48
TYR A  34
None
1.04A19.87
18.83
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1hfh FACTOR H, 15TH AND
16TH C-MODULE PAIR
(Homo
sapiens)		4 / 8PRO A   9
THR A  49
THR A  48
TYR A  34
None
1.31A19.87
18.83
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1o1j HEMOGLOBIN ALPHA
CHAIN
(Homo
sapiens)		5 / 8PRO A  95
THR A 134
THR A 137
TYR A 140
PRO A 237
None
0.95A98.58
24.48
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1o1j HEMOGLOBIN ALPHA
CHAIN
(Homo
sapiens)		4 / 8PRO A 237
THR A 276
THR A 279
PRO A  95
None
0.53A98.58
24.48
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1o1j HEMOGLOBIN ALPHA
CHAIN
(Homo
sapiens)		4 / 8PRO A 237
THR A 276
THR A 279
TYR A 282
None
0.71A98.58
24.48
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		2fzw ALCOHOL
DEHYDROGENASE CLASS
III CHI CHAIN
(Homo
sapiens)		4 / 8PRO A  90
THR A  41
THR A 144
PRO A 164
None
1.34A15.99
18.53
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		2yd0 ENDOPLASMIC
RETICULUM
AMINOPEPTIDASE 1
(Homo
sapiens)		4 / 8PRO A 302
LYS A 305
THR A 239
TYR A 470
None
1.15A10.30
10.69
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4fdd TRANSPORTIN-1
(Homo
sapiens)		4 / 8LYS A 414
THR A 458
THR A 461
TYR A 465
None
1.15A10.40
10.69
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4jy4 PGT121 HEAVY CHAIN
PGT121 LIGHT CHAIN
(Homo
sapiens)		4 / 8PRO B 165
THR A 162
THR A 163
PRO A 114
None
1.34A20.25
19.74
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4p13 MEDIUM-CHAIN
SPECIFIC ACYL-COA
DEHYDROGENASE,
MITOCHONDRIAL
(Homo
sapiens)		4 / 8LYS A 211
THR A 168
TYR A 176
PRO A  49
None
FAD  A 401 (-3.9A)
None
None
0.96A18.72
15.60
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4q6r SPHINGOSINE-1-PHOSPH
ATE LYASE 1
(Homo
sapiens)		4 / 8PRO A 311
THR A 345
TYR A 371
PRO A 238
None
1.21A14.65
14.48
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4qk3 CARBONIC ANHYDRASE 2
(Homo
sapiens)		4 / 8PRO A  83
THR A 193
TYR A 191
PRO A 138
None
1.35A19.76
24.90
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4xsv ETHANOLAMINE-PHOSPHA
TE
CYTIDYLYLTRANSFERASE
(Homo
sapiens)		4 / 8THR A 125
THR A 117
PRO A  94
LYS A  66
None
None
None
CTP  A 402 ( 4.8A)
1.33A17.72
19.69
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		5aho 5' EXONUCLEASE
APOLLO
(Homo
sapiens)		4 / 8PRO A  10
TYR A 111
TRP A  68
PRO A  47
None
1.35A17.27
19.80
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		5odb D10 FAB FRAGMENT -
HEAVY CHAIN
D10 FAB FRAGMENT -
LIGHT CHAIN
(Homo
sapiens)		4 / 8PRO A 178
THR B 162
THR B 163
PRO B 114
None
1.34A21.43
21.58
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		5oom 39S RIBOSOMAL
PROTEIN L28,
MITOCHONDRIAL
(Homo
sapiens)		4 / 8THR X 128
THR X 131
TYR X 144
PRO X  72
None
1.35A19.92
19.52
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		6bck N49P7 FAB HEAVY
CHAIN OF N29P7 IGG
N49P7 FAB LIGHT
CHAIN FROM N49P7 IGG
(Homo
sapiens)		4 / 8PRO H 167
THR L 161
THR L 162
PRO L 113
None
1.33A18.85
18.88
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.
5X2S_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		6c3p ATP-BINDING CASSETTE
SUB-FAMILY C MEMBER
8
(Homo
sapiens)		4 / 8PRO E 694
THR E 689
THR E 687
PRO E1467
None
1.29A16.67
18.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1ch4 MODULE-SUBSTITUTED
CHIMERA HEMOGLOBIN
BETA-ALPHA
(Homo
sapiens)		4 / 8PRO A 100
ALA A 135
THR A 139
THR A 142
None
0.27A60.81
82.19
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1o1j HEMOGLOBIN ALPHA
CHAIN
(Homo
sapiens)		5 / 8PRO A  95
ALA A 130
THR A 134
THR A 137
ALA A 272
None
0.28A98.58
24.48
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		1o1j HEMOGLOBIN ALPHA
CHAIN
(Homo
sapiens)		5 / 8PRO A 237
ALA A 272
THR A 276
THR A 279
ALA A 130
None
0.31A98.58
24.48
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		2a14 INDOLETHYLAMINE
N-METHYLTRANSFERASE
(Homo
sapiens)		4 / 8ALA A 165
THR A 162
THR A 195
ALA A 184
SAH  A4001 (-3.4A)
None
None
None
1.01A20.16
19.16
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		3e0g LEUKEMIA INHIBITORY
FACTOR RECEPTOR
(Homo
sapiens)		4 / 8PRO A 205
ALA A 247
THR A 217
ALA A 155
None
0.95A14.85
18.89
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		3fhx PYRIDOXAL KINASE
(Homo
sapiens)		4 / 8ALA A 255
THR A 259
THR A 262
ALA A  24
None
0.97A17.63
19.18
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		3fhx PYRIDOXAL KINASE
(Homo
sapiens)		4 / 8ALA A 255
THR A 259
THR A 262
ALA A 235
None
None
None
SO4  A 314 (-3.6A)
0.95A17.63
19.18
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4awn DEOXYRIBONUCLEASE-1
(Homo
sapiens)		4 / 8ALA A 210
THR A 202
TRP A 194
ALA A   4
None
None
BTB  A 315 ( 4.9A)
None
1.04A20.50
21.58
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4cns DIHYDROPYRIMIDINASE-
LIKE 3
(Homo
sapiens)		4 / 8ALA A 195
THR A 253
TRP A 144
ALA A 169
None
None
None
CL  A1493 ( 3.7A)
0.99A14.53
13.33
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4cnt DIHYDROPYRIMIDINASE-
LIKE 3
(Homo
sapiens)		4 / 8ALA A 195
THR A 253
TRP A 144
ALA A 169
None
None
EDO  A1497 (-4.2A)
None
1.02A14.39
13.03
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4lly MUTATED PERTUZUMAB
FAB HEAVY CHAIN
(Homo
sapiens)		4 / 8PRO A  53
ALA A  49
THR A  33
ALA A  24
None
1.03A17.16
16.67
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		4mob ACYL-COENZYME A
THIOESTERASE 12
(Homo
sapiens)		4 / 8ALA A 207
THR A 211
THR A 214
ALA A  22
None
0.84A19.09
20.24
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.
5X2T_I_PEMI202_1
(HEMOGLOBIN SUBUNIT
ALPHA
HEMOGLOBIN SUBUNIT
BETA)		5fhz ALDEHYDE
DEHYDROGENASE FAMILY
1 MEMBER A3
(Homo
sapiens)		4 / 8ALA A 115
THR A 119
THR A 122
TRP A 180
None
None
None
NAD  A 601 (-4.4A)
0.81A13.72
13.91