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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		1gz4 NAD-DEPENDENT MALIC
ENZYME
(Homo
sapiens)		5 / 11ILE A 470
ILE A 486
PHE A 491
ALA A 494
VAL A 478
None
0.97A22.22
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		1rx0 ACYL-COA
DEHYDROGENASE FAMILY
MEMBER 8,
MITOCHONDRIAL
(Homo
sapiens)		5 / 11ILE A 178
ILE A  69
THR A 129
VAL A  73
GLY A  74
None
0.93A21.22
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		1txu RAB5 GDP/GTP
EXCHANGE FACTOR
(Homo
sapiens)		5 / 11ILE A 175
SER A 174
PHE A 341
ALA A 182
GLU A 180
ILE  A 175 ( 0.3A)
SER  A 174 ( 0.0A)
PHE  A 341 ( 1.3A)
ALA  A 182 ( 0.0A)
GLU  A 180 ( 0.5A)
0.95A19.57
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		1u31 NAD(P)
TRANSHYDROGENASE,
MITOCHONDRIAL
(Homo
sapiens)		5 / 11ILE A  65
ILE A  83
ILE A 107
VAL A 103
VAL A 108
None
0.91A19.24
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		1uw4 REGULATOR OF
NONSENSE TRANSCRIPTS
2
(Homo
sapiens)		5 / 11ILE B 853
ALA B 872
GLU B 877
ILE B 889
VAL B 884
None
0.97A18.26
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		1x6d INTERLEUKIN-16
(Homo
sapiens)		6 / 11ILE A  70
SER A  69
ALA A  55
THR A  19
VAL A  46
VAL A  67
None
1.16A14.78
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		2a1a INTERFERON-INDUCED,
DOUBLE-STRANDED
RNA-ACTIVATED
PROTEIN KINASE
(Homo
sapiens)		5 / 11PHE B 421
ILE B 273
VAL B 294
VAL B 281
GLY B 274
None
0.91A22.79
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		2aw0 MENKES
COPPER-TRANSPORTING
ATPASE
(Homo
sapiens)		6 / 11ILE A  61
ILE A  34
SER A  33
GLU A   4
THR A   5
VAL A  31
None
1.40A12.92
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		2k8g POLYADENYLATE-BINDIN
G PROTEIN 1
(Homo
sapiens)		6 / 11PHE A 122
ALA A 150
GLU A 156
ILE A 101
VAL A 143
VAL A 170
None
1.49A10.50
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		2xnf MEDIATOR OF RNA
POLYMERASE II
TRANSCRIPTION
SUBUNIT 25
(Homo
sapiens)		5 / 11ILE A 526
PHE A 500
VAL A 431
VAL A 471
GLY A 524
None
0.90A15.72
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		4hwi HEAT SHOCK COGNATE
71 KDA PROTEIN
(Homo
sapiens)		5 / 11ILE A  74
ALA A 157
ILE A 172
VAL A 146
VAL A 144
None
0.91A20.97
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		4ruh CYTOSOLIC
NON-SPECIFIC
DIPEPTIDASE
(Homo
sapiens)		5 / 11SER A 471
ALA A 143
ILE A 154
VAL A 158
VAL A 156
None
0.94A22.05
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		5fpn HEAT SHOCK-RELATED
70 KDA PROTEIN 2
(Homo
sapiens)		5 / 11ILE A 214
ALA A 178
ILE A 199
VAL A 337
VAL A 197
None
0.92A20.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		5wbg CYTOCHROME P450 2B6
(Homo
sapiens)		7 / 11ILE A 114
ILE A 209
SER A 210
ALA A 298
VAL A 367
VAL A 477
GLY A 478
9ZJ  A 502 ( 3.6A)
9ZJ  A 502 ( 4.8A)
None
9ZJ  A 502 ( 3.5A)
9ZJ  A 502 ( 4.2A)
None
None
0.77A86.25
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		5wbg CYTOCHROME P450 2B6
(Homo
sapiens)		7 / 11ILE A 114
ILE A 209
SER A 210
THR A 302
VAL A 367
VAL A 477
GLY A 478
9ZJ  A 502 ( 3.6A)
9ZJ  A 502 ( 4.8A)
None
9ZJ  A 502 ( 3.9A)
9ZJ  A 502 ( 4.2A)
None
None
0.85A86.25
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.
3KW4_A_TICA600_1
(CYTOCHROME P450 2B4)		6d6q EXOSOME COMPLEX
EXONUCLEASE RRP44
(Homo
sapiens)		5 / 11ILE K  89
PHE K 123
GLU K 126
THR K  93
ILE K 149
None
0.96A10.02