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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		1b41 ACETYLCHOLINESTERASE
(Homo
sapiens)		5 / 12SER A 128
SER A 148
THR A 112
VAL A 139
THR A  24
None
1.23A23.63
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		1cjy PROTEIN (CYTOSOLIC
PHOSPHOLIPASE A2)
(Homo
sapiens)		5 / 12SER A 398
THR A 290
ASN A 384
VAL A 489
VAL A 347
None
1.31A20.92
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		2nnj CYTOCHROME P450 2C8
(Homo
sapiens)		5 / 12SER A 100
SER A 103
SER A 114
ASN A 217
ALA A 292
None
225  A 501 ( 4.0A)
None
None
None
1.31A100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		2nnj CYTOCHROME P450 2C8
(Homo
sapiens)		12 / 12SER A 100
SER A 103
THR A 107
SER A 114
ASN A 204
ASN A 217
THR A 240
VAL A 296
ALA A 297
THR A 301
VAL A 366
VAL A 477
None
225  A 501 ( 4.0A)
None
None
None
None
None
None
HEM  A 500 (-3.5A)
HEM  A 500 ( 3.7A)
225  A 501 ( 3.7A)
None
0.40A100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		2nnj CYTOCHROME P450 2C8
(Homo
sapiens)		9 / 12SER A 100
SER A 103
THR A 107
SER A 114
ASN A 217
VAL A 296
ALA A 297
THR A 301
VAL A 362
None
225  A 501 ( 4.0A)
None
None
None
None
HEM  A 500 (-3.5A)
HEM  A 500 ( 3.7A)
HEM  A 500 ( 4.9A)
1.45A100.00
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		2vxo GMP SYNTHASE
[GLUTAMINE-HYDROLYZI
NG]
(Homo
sapiens)		5 / 12SER A 676
SER A 634
THR A 616
VAL A 561
VAL A 568
None
1.20A20.82
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		2wgh RIBONUCLEOSIDE-DIPHO
SPHATE REDUCTASE
LARGE SUBUNIT
(Homo
sapiens)		5 / 12SER A 606
THR A 199
VAL A 174
ALA A 208
THR A 210
GOL  A1743 (-4.4A)
GOL  A1743 ( 4.8A)
None
None
None
1.17A21.48
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		2zb4 PROSTAGLANDIN
REDUCTASE 2
(Homo
sapiens)		5 / 12SER A 257
ASN A 207
VAL A 213
ALA A 214
VAL A 159
NAP  A 500 (-4.9A)
None
None
None
None
1.16A21.13
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		3b2z ADAMTS-4
(Homo
sapiens)		5 / 12SER A 408
ASN A 381
THR A 337
ALA A 360
VAL A 398
None
1.29A22.25
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		5j1t TORSIN-1A
(Homo
sapiens)		5 / 12SER A 112
ASN A 118
VAL A  83
ALA A  82
VAL A 267
None
1.23A20.09
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		5tus RIBONUCLEOSIDE-DIPHO
SPHATE REDUCTASE
LARGE SUBUNIT
(Homo
sapiens)		5 / 12SER A 606
THR A 199
VAL A 174
ALA A 208
THR A 210
None
1.23A20.25
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.
2NNI_A_MTKA501_1
(CYTOCHROME P450 2C8)		6cet GATOR COMPLEX
PROTEIN DEPDC5
(Homo
sapiens)		5 / 12SER D 213
SER D 168
THR D 329
SER D 166
ALA D 139
None
1.11A10.20
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		1do5 HUMAN COPPER
CHAPERONE FOR
SUPEROXIDE DISMUTASE
DOMAIN II
(Homo
sapiens)		5 / 8ILE A 200
ILE A 199
ILE A 230
ILE A 119
ASN A 140
None
1.18A15.74
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		1lhu SEX HORMONE-BINDING
GLOBULIN
(Homo
sapiens)		4 / 8ILE A  55
ARG A 166
ILE A 141
VAL A  46
None
None
EST  A 301 (-4.5A)
None
0.69A19.17
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		2dis UNNAMED PROTEIN
PRODUCT
(Homo
sapiens)		5 / 8ILE A  16
ILE A  13
ILE A  77
VAL A  57
ALA A  68
None
1.36A13.76
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		2jgz CELL DIVISION
PROTEIN KINASE 2
G2/MITOTIC-SPECIFIC
CYCLIN-B1
(Homo
sapiens)		4 / 8ILE A  49
ILE A  52
ILE B 254
VAL A  69
None
0.68A20.04
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		2nnj CYTOCHROME P450 2C8
(Homo
sapiens)		8 / 8ILE A 102
ILE A 106
ILE A 113
ARG A 200
ILE A 213
ASN A 236
VAL A 237
ALA A 292
PLM  A 502 ( 4.1A)
PLM  A 502 (-4.6A)
225  A 501 ( 4.3A)
None
None
None
None
None
0.66A100.00
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		2vfk AKAP18 DELTA
(Homo
sapiens)		4 / 8ILE A  98
ILE A 133
ILE A 265
ALA A 201
None
0.72A18.81
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		2w7r MICROTUBULE-ASSOCIAT
ED
SERINE/THREONINE-PRO
TEIN KINASE 4
(Homo
sapiens)		4 / 8ILE A  86
ILE A   7
ILE A  60
ASN A  13
None
0.60A12.67
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.
2NNI_A_MTKA501_2
(CYTOCHROME P450 2C8)		2ypd PROBABLE JMJC
DOMAIN-CONTAINING
HISTONE
DEMETHYLATION PROT
EIN 2C
(Homo
sapiens)		5 / 8ILE A2424
ILE A2402
ILE A2409
ARG A2446
VAL A2445
None
None
None
EMT  A3498 ( 3.2A)
None
1.48A21.65