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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
2c11 MEMBRANE COPPER
AMINE OXIDASE
(Homo
sapiens)
4 / 8VAL A 171
HIS A 251
PRO A 653
TRP A 654
None
1.23A18.56
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
2g5t DIPEPTIDYL PEPTIDASE
4
(Homo
sapiens)
4 / 8TRP A 315
VAL A 303
TRP A 215
PHE A 208
None
1.34A18.29
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
2is7 ALDOSE REDUCTASE
(Homo
sapiens)
8 / 8TRP A  20
VAL A  47
TRP A  79
HIS A 110
TRP A 111
PHE A 122
PRO A 218
TRP A 219
2CL  A 317 ( 3.4A)
2CL  A 317 (-4.2A)
None
2CL  A 317 ( 3.8A)
NAP  A 316 ( 4.0A)
2CL  A 317 ( 4.9A)
None
None
0.34A99.05
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
2is7 ALDOSE REDUCTASE
(Homo
sapiens)
4 / 8TRP A  79
HIS A 110
TRP A 111
PHE A 115
None
2CL  A 317 ( 3.8A)
NAP  A 316 ( 4.0A)
None
1.38A99.05
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
3ld8 BIFUNCTIONAL
ARGININE DEMETHYLASE
AND
LYSYL-HYDROXYLASE
JMJD6
(Homo
sapiens)
4 / 8VAL A 302
TRP A 298
PHE A 294
PRO A 170
None
1.49A20.49
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
3qci RECEPTOR-TYPE
TYROSINE-PROTEIN
PHOSPHATASE GAMMA
(Homo
sapiens)
4 / 8TRP A1026
HIS A1022
PHE A1041
PRO A1032
None
None
NX3  A2001 (-4.1A)
NX3  A2001 (-4.0A)
1.40A19.17
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
4acq ALPHA-2-MACROGLOBULI
N
(Homo
sapiens)
4 / 8VAL A 355
HIS A 446
PHE A 407
PRO A 364
None
None
None
NAG  A2401 (-3.9A)
1.46A12.84
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
4gga CELL DIVISION CYCLE
PROTEIN 20 HOMOLOG
(Homo
sapiens)
4 / 8TRP A 407
PHE A 473
PRO A 365
TRP A 366
None
1.22A21.36
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
4xwh ALPHA-N-ACETYLGLUCOS
AMINIDASE
(Homo
sapiens)
4 / 8VAL A 454
HIS A 408
PRO A 427
TRP A 404
None
1.47A16.78
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
5lcw CELL DIVISION CYCLE
PROTEIN 20 HOMOLOG
(Homo
sapiens)
4 / 8TRP Q 407
PHE Q 473
PRO Q 365
TRP Q 366
None
1.20A21.67
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
5lcw CELL DIVISION CYCLE
PROTEIN 20 HOMOLOG
(Homo
sapiens)
4 / 8TRP R 407
PHE R 473
PRO R 365
TRP R 366
None
1.20A20.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
5liy ALDO-KETO REDUCTASE
FAMILY 1 MEMBER B10
(Homo
sapiens)
6 / 8TRP X  21
VAL X  48
TRP X  80
HIS X 111
PRO X 219
TRP X 220
DQP  X 402 ( 3.5A)
DQP  X 402 ( 4.5A)
None
DQP  X 402 ( 4.1A)
DQP  X 402 (-4.5A)
None
0.69A66.67
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.
3V35_A_NTIA317_1
(ALDOSE REDUCTASE)
5wy0 SMALL RNA
2'-O-METHYLTRANSFERA
SE
(Homo
sapiens)
4 / 8VAL A 167
TRP A 163
PHE A 115
PRO A 125
None
0.95A14.53