Ligand ID: TIC


Drugbank ID:
DB00208
(Ticlopidine)


Indication:
Used in patients, who have had a stroke or stroke precursors and who cannot take aspirin or aspirin has not worked, to try to prevent another thrombotic stroke.

Get human targets for TIC in PDB (known and potential targets)

RESULTS FROM SUB-STRUCTURAL SIMILARITY SEARCHES MAPPED TO LIGAND 'TIC' AND SARS-RELATED PROTEINS ONLY

1) User may click on the DrReposER ID (the first 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 throuh AutoDock Vina.

DrReposER ID / Desc. Hit
PDBID		 Hit
Macromolecule		 Res.
Matches		 View Interface RMSD Seq.
Identity (%)		 HETATM 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)		1wnc E2 GLYCOPROTEIN
(SARSr-CoV)		5 / 11
ILE C 905
ILE A 913
SER A 914
PHE A 909
ALA A 906
1.20A12.31
None
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)		2acf REPLICASE
POLYPROTEIN 1AB
(SARS-COV
Tor2)		6 / 11
ILE A 335
ILE A 303
ALA A 336
ILE A 217
VAL A 218
VAL A 216
1.67A17.03
None
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)		2ahm REPLICASE
POLYPROTEIN 1AB,
HEAVY CHAIN
(SARSr-CoV)		5 / 11
ILE E 161
ILE E 171
GLU E 176
VAL E 191
VAL E 165
1.28A17.12
None
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)		2fav REPLICASE
POLYPROTEIN 1AB
(PP1AB) (ORF1AB)
(SARSr-CoV)		6 / 11
ILE C 154
ILE C 122
ALA C 155
ILE C  36
VAL C  37
VAL C  35
1.65A16.98
None
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)		2jze REPLICASE
POLYPROTEIN 1AB
(SARSr-CoV)		5 / 11
ALA A 540
GLU A 542
THR A 543
VAL A 632
GLY A  -4
1.36A13.89
None
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)		3i6k HLA, A-2
(Homo
sapiens)		5 / 11
SER E 105
ALA A 184
GLU A 264
ILE A 213
VAL A 261
1.33A19.13
None
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)		3scl ACE2
(Paguma
larvata;
Homo
sapiens;
SARSr-CoV)		5 / 11
ILE A 513
SER A 218
ILE A 223
VAL A 226
GLY A 220
1.36A20.80
None
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)		5f22 NSP8
(SARSr-CoV)		6 / 11
ILE B 161
PHE B 152
ALA B 193
ILE B 190
VAL B 164
VAL B 137
1.68A15.29
None
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)		5nfy POLYPROTEIN 1AB
(SARS-COV
Frankfurt
1)		5 / 11
ILE D  87
ILE D 166
PHE D 111
VAL D 181
VAL D 236
1.37A23.64
None
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)		5x5c S PROTEIN
(MERS-CoV)		5 / 11
ILE B 955
SER B 954
PHE B1126
ILE B 861
GLY B 953
1.35A16.48
None
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)		5xlr SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 11
ILE B  87
ILE B 116
PHE B 103
ILE B 234
GLY B 100
1.34A17.59
ILE  B  87 ( 0.6A)
ILE  B 116 ( 0.6A)
PHE  B 103 ( 1.3A)
ILE  B 234 ( 0.7A)
GLY  B 100 ( 0.0A)
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)		6acd SPIKE GLYCOPROTEIN
(SARSr-CoV)		5 / 11
ILE C 674
ILE C 656
ALA C 595
ILE C 299
GLY C 653
1.13A17.21
None
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)		6acg ACE2
(Homo
sapiens)		5 / 11
ILE D 513
SER D 218
ILE D 223
VAL D 226
GLY D 220
1.23A21.28
None
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)		6crw SPIKE
GLYCOPROTEIN,FIBRITI
N
(SARSr-CoV)		5 / 11
PHE B 253
ALA B  91
GLU B 184
ILE B 203
VAL B 205
1.29A17.30
None
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)		6cs2 ACE2
(Homo
sapiens)		6 / 11
ILE D 513
SER D 218
GLU D 197
ILE D 223
VAL D 226
GLY D 220
1.75A20.45
None
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)		6jyt HELICASE
(SARSr-CoV)		6 / 11
ILE B 399
PHE B 291
ALA B 292
ILE B 370
VAL B 397
VAL B 272
1.10A22.69
None
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)		6m17 SODIUM-DEPENDENT
NEUTRAL AMINO ACID
TRANSPORTER B(0)AT1
(Homo
sapiens)		5 / 11
ILE A 287
SER A 100
GLU A 501
ILE A 107
VAL A 103
1.15A21.95
None
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)		6m1d ACE2
(Homo
sapiens)		5 / 11
ILE D 711
ILE D 622
SER D 680
GLU D 723
ILE D 618
1.24A19.66
None
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)		6nur NSP8
(SARSr-CoV)		6 / 11
ILE D 156
PHE D 147
ALA D 188
ILE D 185
VAL D 159
VAL D 132
1.66A17.31
None
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)		6w41 CR3022 FAB LIGHT
CHAIN
(Homo
sapiens)		5 / 11
ILE L  75
SER L  77
ALA L  12
ILE L 106
VAL L  83
1.76A14.89
None
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)		6yla LIGHT CHAIN
(Homo
sapiens)		5 / 11
SER L  83
ALA L  12
GLU L  17
ILE L 112
VAL L  89
1.67A
None
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)		6yor IGG L CHAIN
(Homo
sapiens)		5 / 11
SER L  83
ALA L  12
GLU L  17
ILE L 112
VAL L  89
1.67A
None
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)		6yor IGG L CHAIN
(Homo
sapiens)		5 / 11
SER C  83
ALA C  12
GLU C  17
ILE C 112
VAL C  89
1.67A
None