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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		1n1a FKBP52
(Homo
sapiens)		3 / 3ALA A  93
THR A  96
CYH A 103
None
0.75A15.15
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		1wfm SYNAPTOTAGMIN XIII
(Homo
sapiens)		3 / 3ALA A  35
THR A  37
CYH A  46
None
0.52A14.59
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		2bt2 REGULATOR OF
G-PROTEIN SIGNALING
16
(Homo
sapiens)		3 / 3ALA A 155
THR A 159
CYH A  98
None
0.79A16.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		2f9q CYTOCHROME P450 2D6
(Homo
sapiens)		3 / 3ALA A 305
THR A 309
CYH A 443
HEM  A 600 (-3.6A)
HEM  A 600 (-3.5A)
HEM  A 600 (-2.4A)
0.42A41.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		2hi4 CYTOCHROME P450 1A2
(Homo
sapiens)		3 / 3ALA A 317
THR A 321
CYH A 458
HEM  A 900 ( 3.5A)
HEM  A 900 ( 3.1A)
HEM  A 900 (-2.3A)
0.51A32.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		2nnj CYTOCHROME P450 2C8
(Homo
sapiens)		3 / 3ALA A 297
THR A 301
CYH A 435
HEM  A 500 (-3.5A)
HEM  A 500 ( 3.7A)
HEM  A 500 (-2.3A)
0.52A59.12
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		2q9g CYTOCHROME P450 46A1
(Homo
sapiens)		3 / 3ALA A 302
THR A 306
CYH A 437
HEM  A 505 (-3.7A)
HEM  A 505 (-3.7A)
HEM  A 505 (-2.3A)
0.46A27.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		3c6g CYTOCHROME P450 2R1
(Homo
sapiens)		3 / 3ALA A 310
THR A 314
CYH A 448
HEM  A 601 (-3.3A)
HEM  A 601 (-3.4A)
HEM  A 601 (-2.1A)
0.30A37.85
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		3fd5 SELENIDE, WATER
DIKINASE 1
(Homo
sapiens)		3 / 3ALA A 155
THR A 157
CYH A 104
None
0.67A21.13
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		3pm0 CYTOCHROME P450 1B1
(Homo
sapiens)		3 / 3ALA A 330
THR A 334
CYH A 470
HEM  A 900 ( 3.4A)
HEM  A 900 ( 3.2A)
HEM  A 900 (-2.3A)
0.50A33.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		4i8v CYTOCHROME P450 1A1
(Homo
sapiens)		3 / 3ALA A 317
THR A 321
CYH A 457
BHF  A 602 ( 3.4A)
HEM  A 601 (-3.4A)
HEM  A 601 (-2.1A)
0.40A35.13
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		4law PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE
FKBP4
(Homo
sapiens)		3 / 3ALA A  93
THR A  96
CYH A 103
None
0.77A18.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		4nky STEROID
17-ALPHA-HYDROXYLASE
/17,20 LYASE
(Homo
sapiens)		3 / 3ALA A 302
THR A 306
CYH A 442
3QZ  A 601 (-2.9A)
HEM  A 600 ( 3.2A)
HEM  A 600 (-2.6A)
0.69A31.70
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		4rh7 GREEN FLUORESCENT
PROTEIN/CYTOPLASMIC
DYNEIN 2 HEAVY CHAIN
1
(Homo
sapiens;
synthetic
construct)		3 / 3ALA A3209
THR A3212
CYH A2862
None
0.76A8.99
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.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		4uhi STEROL 14-ALPHA
DEMETHYLASE
(Homo
sapiens)		3 / 3ALA A 311
THR A 315
CYH A 449
HEM  A 540 ( 3.4A)
HEM  A 540 (-3.6A)
HEM  A 540 (-2.3A)
0.51A25.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		5veu CYTOCHROME P450 3A5
(Homo
sapiens)		3 / 3ALA A 305
THR A 309
CYH A 441
HEM  A 601 (-3.4A)
HEM  A 601 ( 3.5A)
HEM  A 601 (-2.2A)
0.70A30.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		5wbg CYTOCHROME P450 2B6
(Homo
sapiens)		3 / 3ALA A 298
THR A 302
CYH A 436
9ZJ  A 502 ( 3.5A)
9ZJ  A 502 ( 3.9A)
HEM  A 501 (-2.0A)
0.39A56.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_A_4PZA501_1
(CYTOCHROME P450 2E1)		5xxi CYTOCHROME P450 2C9
(Homo
sapiens)		3 / 3ALA A 297
THR A 301
CYH A 435
LSN  A 501 ( 3.3A)
HEM  A 504 (-4.0A)
HEM  A 504 (-2.4A)
0.75A58.75
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.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		1wfm SYNAPTOTAGMIN XIII
(Homo
sapiens)		3 / 3ALA A  35
THR A  37
CYH A  46
None
0.44A14.59
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		2f9q CYTOCHROME P450 2D6
(Homo
sapiens)		3 / 3ALA A 305
THR A 309
CYH A 443
HEM  A 600 (-3.6A)
HEM  A 600 (-3.5A)
HEM  A 600 (-2.4A)
0.31A41.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		2hi4 CYTOCHROME P450 1A2
(Homo
sapiens)		3 / 3ALA A 317
THR A 321
CYH A 458
HEM  A 900 ( 3.5A)
HEM  A 900 ( 3.1A)
HEM  A 900 (-2.3A)
0.42A32.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		2nnj CYTOCHROME P450 2C8
(Homo
sapiens)		3 / 3ALA A 297
THR A 301
CYH A 435
HEM  A 500 (-3.5A)
HEM  A 500 ( 3.7A)
HEM  A 500 (-2.3A)
0.46A59.12
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.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		2q9g CYTOCHROME P450 46A1
(Homo
sapiens)		3 / 3ALA A 302
THR A 306
CYH A 437
HEM  A 505 (-3.7A)
HEM  A 505 (-3.7A)
HEM  A 505 (-2.3A)
0.33A27.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		3c6g CYTOCHROME P450 2R1
(Homo
sapiens)		3 / 3ALA A 310
THR A 314
CYH A 448
HEM  A 601 (-3.3A)
HEM  A 601 (-3.4A)
HEM  A 601 (-2.1A)
0.25A37.85
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.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		3fd5 SELENIDE, WATER
DIKINASE 1
(Homo
sapiens)		3 / 3ALA A 155
THR A 157
CYH A 104
None
0.64A21.13
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		3pm0 CYTOCHROME P450 1B1
(Homo
sapiens)		3 / 3ALA A 330
THR A 334
CYH A 470
HEM  A 900 ( 3.4A)
HEM  A 900 ( 3.2A)
HEM  A 900 (-2.3A)
0.41A33.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		4i8v CYTOCHROME P450 1A1
(Homo
sapiens)		3 / 3ALA A 317
THR A 321
CYH A 457
BHF  A 602 ( 3.4A)
HEM  A 601 (-3.4A)
HEM  A 601 (-2.1A)
0.34A35.13
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.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		4kq8 CYTOCHROME P450 19A1
(Homo
sapiens)		3 / 3ALA A 306
THR A 310
CYH A 437
HEM  A 601 ( 3.6A)
ASD  A 602 (-3.9A)
HEM  A 601 (-2.3A)
0.69A28.71
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		4nky STEROID
17-ALPHA-HYDROXYLASE
/17,20 LYASE
(Homo
sapiens)		3 / 3ALA A 302
THR A 306
CYH A 442
3QZ  A 601 (-2.9A)
HEM  A 600 ( 3.2A)
HEM  A 600 (-2.6A)
0.60A31.70
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.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		4uhi STEROL 14-ALPHA
DEMETHYLASE
(Homo
sapiens)		3 / 3ALA A 311
THR A 315
CYH A 449
HEM  A 540 ( 3.4A)
HEM  A 540 (-3.6A)
HEM  A 540 (-2.3A)
0.47A25.10
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		5veu CYTOCHROME P450 3A5
(Homo
sapiens)		3 / 3ALA A 305
THR A 309
CYH A 441
HEM  A 601 (-3.4A)
HEM  A 601 ( 3.5A)
HEM  A 601 (-2.2A)
0.66A30.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		5wbg CYTOCHROME P450 2B6
(Homo
sapiens)		3 / 3ALA A 298
THR A 302
CYH A 436
9ZJ  A 502 ( 3.5A)
9ZJ  A 502 ( 3.9A)
HEM  A 501 (-2.0A)
0.32A56.79
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3E4E_B_4PZB501_1
(CYTOCHROME P450 2E1)		5xxi CYTOCHROME P450 2C9
(Homo
sapiens)		3 / 3ALA A 297
THR A 301
CYH A 435
LSN  A 501 ( 3.3A)
HEM  A 504 (-4.0A)
HEM  A 504 (-2.4A)
0.69A58.75