Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T39231 | Target Info | |||
| Target Name | Tankyrase-1 (TNKS-1) | ||||
| Synonyms | Tankyrase I; TRF1-interacting ankyrin-related ADP-ribose polymerase; TNKS1; TINF1; TIN1; TANK1; Protein poly-ADP-ribosyltransferase tankyrase-1; Poly [ADP-ribose] polymerase tankyrase-1; Poly [ADP-ribose] polymerase 5A; PARPL; PARP5A; ARTD5; ADP-ribosyltransferase diphtheria toxin-like 5 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TNKS | ||||
| Biochemical Class | Glycosyltransferases | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Talazoparib | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of tankyrase 1 in complex with talazoparib | PDB:7KKN | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [1] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAGG1206 MFGAGIYFAE 1216 NSSKSNQYVY1226 GIGGGTGCPT1236 HKDRSCYICH1246 RQMLFCRVTL1256 GKSFLQFSTM 1266 KMAHAPPGHH1276 SVIGRPSVNG1286 LAYAEYVIYR1296 GEQAYPEYLI1306 TYQIMKP |
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| Ligand Name: Olaparib | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of tankyrase 1 in complex with olaparib | PDB:7KKO | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [1] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TMKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE 1314
|
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|
|
PHE1183
3.936
HIS1184
3.341
GLY1185
2.757
SER1186
3.780
PHE1188
4.001
ALA1191
3.724
ILE1192
3.561
GLY1196
4.130
PHE1197
3.671
ASP1198
2.807
HIS1201
3.196
ALA1202
4.207
|
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| Ligand Name: MK-4827 | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of tankyrase 1 in complex with niraparib | PDB:7KKP | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TMKMAHAPPG1274 HHSVIGRPYA1290 EYVIYRGEQA1300 YPEYLITYQI1310 MKPE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3JD or .3JD2 or .3JD3 or :33JD;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1206 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: ABT-888 | Ligand Info | |||||
| Structure Description | Structure of the catalytic domain of tankyrase 1 in complex with veliparib | PDB:7KKQ | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [1] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TMKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78P or .78P2 or .78P3 or :378P;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1206 or .A:1211 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PJ34 | Ligand Info | |||||
| Structure Description | Tankyrase-1 in complexed with PJ34 | PDB:3UH2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAGM1207 FGAGIYFAEN 1217 SSKSNQYVYG1227 IGGGTGCPTH1237 KDRSCYICHR1247 QMLFCRVTLG1257 KSFLQFSTIK 1267 MAHAPPGHHS1277 VIGRYAEYVI1294 YRGEQAYPEY1304 LITYQIMKP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P34 or .P342 or .P343 or :3P34;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1188 or .A:1191 or .A:1192 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1206 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.875
HIS1184
3.349
GLY1185
2.883
PHE1188
3.408
ALA1191
3.737
ILE1192
3.698
GLY1196
4.374
PHE1197
3.323
ASP1198
2.806
HIS1201
3.351
ALA1202
4.837
|
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| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | PDB:7OCV | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [3] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFHR 1165 QKEVSEENHN1175 HHNERMLFHG1185 SPFINAIIHK1195 GFDERHAYIG1205 GMFGAGIYFA 1215 ENSSKSNQYV1225 YGIGGGTGCP1235 THKDRSCYIC1245 HRQMLFCRVT1255 LGKSFLQFST 1265 MKMAHAPPGH1275 HSVIGRPSVN1285 GLAYAEYVIY1295 RGEQAYPEYL1305 ITYQIMKPE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:1159 or .A:1160 or .A:1161 or .A:1162 or .A:1164 or .A:1165 or .A:1166 or .A:1167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-{[4-(Dimethylamino)piperidin-1-Yl]methyl}phenyl)-5-Methylisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | PDB:4U6A | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | Yes | [4] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPAY1289 AEYVIYRGEQ1299 AYPEYLITYQ1309 IMKPE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3DN or .3DN2 or .3DN3 or :33DN;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1204 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE1183
4.483
HIS1184
3.552
GLY1185
2.825
SER1186
3.996
PRO1187
3.881
PHE1188
3.685
HIS1201
4.045
ALA1202
3.410
TYR1203
3.589
ILE1204
3.842
|
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| Ligand Name: 5-Methyl-3-[4-(Piperazin-1-Ylmethyl)phenyl]isoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | PDB:4UUH | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | Yes | [5] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPYA1290 EYVIYRGEQA1300 YPEYLITYQI1310 MKPE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T40 or .T402 or .T403 or :3T40;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-{4-[(Dimethylamino)methyl]phenyl}-5-Methoxyisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | PDB:4UW1 | ||||
| Method | X-ray diffraction | Resolution | 3.37 Å | Mutation | Yes | [5] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92R or .92R2 or .92R3 or :392R;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[[1-(6,7-Dimethoxyquinazolin-4-Yl)piperidin-4-Yl]methyl]-1,4-Dihydroquinazolin-2-One | Ligand Info | |||||
| Structure Description | Crystal Structure of human Tankyrase-1 bound to K-756 | PDB:5ETY | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPSL1287 AYAEYVIYRG1297 EQAYPEYLIT1307 YQIMKPE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K56 or .K562 or .K563 or :3K56;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1201 or .A:1202 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1227 or .A:1228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS1184
3.331
GLY1185
3.481
SER1186
3.754
PRO1187
4.367
PHE1188
3.159
ALA1191
3.606
ILE1192
3.598
LYS1195
4.924
GLY1196
3.082
PHE1197
3.708
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| Ligand Name: 1-[(1-Acetyl-5-Bromo-1h-Indol-6-Yl)sulfonyl]-N-Ethyl-N-(3-Methylphenyl)piperidine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Tankyrase 1 with IWR-8 | PDB:4TOR | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [7] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IW8 or .IW82 or .IW83 or :3IW8;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1227 or .A:1228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS1184
2.787
GLY1185
3.545
SER1186
3.245
PRO1187
3.027
PHE1188
2.871
ALA1191
3.203
ILE1192
2.761
LYS1195
4.697
GLY1196
2.931
PHE1197
2.909
ASP1198
2.221
|
|||||
| Ligand Name: Trans-N-Benzyl-4-({1-[(6-Methyl-4-Oxo-4h-Pyrido[1,2-A]pyrimidin-2-Yl)methyl]-2,4-Dioxo-1,4-Dihydroquinazolin-3(2h)-Yl}methyl)cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Tankyrase 1 with 355 | PDB:4TOS | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
SGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMAGIYFA 1215 ENSSKSNQYV1225 YGIGGGTGCP1235 THKDRSCYIC1245 HRQMLFCRVT1255 LGKSFLQFST 1265 IKMAHAPPGH1275 HSVIGRPSVN1285 GLAYAEYVIY1295 RGEQAYPEYL1305 ITYQIMKP |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .355 or .3552 or .3553 or :3355;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1201 or .A:1202 or .A:1205 or .A:1206 or .A:1207 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS1184
3.437
GLY1185
3.231
SER1186
3.658
PRO1187
3.632
PHE1188
3.714
ALA1191
3.675
ILE1192
3.631
LYS1195
3.397
GLY1196
3.365
PHE1197
3.336
ASP1198
2.934
GLU1199
4.616
HIS1201
3.384
ALA1202
3.698
|
|||||
| Ligand Name: 3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole | Ligand Info | |||||
| Structure Description | Tankyrase-1 in complex with small molecule inhibitor | PDB:3UDD | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [8] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRYAE1291 YVIYRGEQAY1301 PEYLITYQIM1311 KPEA |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .34M or .34M2 or .34M3 or :334M;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1227 or .A:1228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS1184
3.562
GLY1185
3.939
SER1186
3.548
PRO1187
3.431
PHE1188
3.539
ALA1191
3.325
ILE1192
3.679
LYS1195
4.030
GLY1196
3.513
PHE1197
3.440
|
|||||
| Ligand Name: 3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | TANKYRASE-1 complexed with NVP-XAV939 | PDB:3UH4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHGGM1207 FGAGIYFAEN 1217 SSKSNQYVYG1227 IGGGTGCPTH1237 KDRSCYICHR1247 QMLFCRVTLG1257 KSFLQFSTIK 1267 MAHAPPGHHS1277 VIGRPSVNGL1287 AYAEYVIYRG1297 EQAYPEYLIT1307 YQIMKPEAP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XAV or .XAV2 or .XAV3 or :3XAV;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide | Ligand Info | |||||
| Structure Description | TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide | PDB:4LI6 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [9] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPYA1290 EYVIYRGEQA1300 YPEYLITYQI1310 MKPE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XO or .1XO2 or .1XO3 or :31XO;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1192 or .A:1197 or .A:1198 or .A:1199 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.901
HIS1184
3.263
GLY1185
2.659
SER1186
3.635
PRO1187
3.633
PHE1188
3.654
ILE1192
4.285
PHE1197
4.208
ASP1198
3.662
GLU1199
4.969
HIS1201
3.840
ALA1202
3.893
|
|||||
| Ligand Name: 4-Chloro-5-Cyano-N-{2-[4-(4-Fluorobenzoyl)piperidin-1-Yl]ethyl}-2-Methoxybenzamide | Ligand Info | |||||
| Structure Description | TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide | PDB:4LI7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAGM1207 FGAGIYFAEN 1217 SSKSNQYVYG1227 IGGGTGCPTH1237 KDRSCYICHR1247 QMLFCRVTLG1257 KSFLQFSTIK 1267 MAHAPPGHHS1277 VIGRYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE1314 A |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XP or .1XP2 or .1XP3 or :31XP;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1206 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.682
HIS1184
3.306
GLY1185
3.137
SER1186
3.154
PRO1187
4.962
PHE1188
3.571
ALA1191
3.196
ILE1192
3.866
LYS1195
3.339
GLY1196
3.416
PHE1197
3.627
ASP1198
3.021
HIS1201
3.375
|
|||||
| Ligand Name: 2-[4-(4-Fluorobenzoyl)piperidin-1-Yl]-N-[(4-Oxo-3,5,7,8-Tetrahydro-4h-Pyrano[4,3-D]pyrimidin-2-Yl)methyl]-N-(Thiophen-2-Ylmethyl)acetamide | Ligand Info | |||||
| Structure Description | TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide | PDB:4LI8 | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [9] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAGM1207 FGAGIYFAEN 1217 SSKSNQYVYG1227 IGGGTGCPTH1237 KDRSCYICHR1247 QMLFCRVTLG1257 KSFLQFSTIK 1267 MAHAPPGHHS1277 VIGRYAEYVI1294 YRGEQAYPEY1304 LITYQIMKP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XQ or .1XQ2 or .1XQ3 or :31XQ;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1201 or .A:1202 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
4.070
HIS1184
2.870
GLY1185
3.002
SER1186
3.749
PRO1187
3.835
PHE1188
3.337
ALA1191
3.190
ILE1192
3.725
GLY1196
3.903
PHE1197
3.575
ASP1198
3.052
GLU1199
4.966
HIS1201
3.321
|
|||||
| Ligand Name: 4-Tert-Butyl-N-(5,6-Dihydro[1,3]thiazolo[2,3-C][1,2,4]triazol-3-Yl)benzamide | Ligand Info | |||||
| Structure Description | Tankyrase-1 complexed with small molecule inhibitor | PDB:4KRS | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [10] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRAYA1290 EYVIYRGEQA1300 YPEYLITYQI1310 MKPE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1SX or .1SX2 or .1SX3 or :31SX;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]-N-[trans-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)cyclohexyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of tankyrase 1 with compound 22 | PDB:4MSG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TMKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE 1314 H
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2C6 or .2C62 or .2C63 or :32C6;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1208 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.988
HIS1184
3.356
GLY1185
2.761
SER1186
3.597
PHE1188
3.544
ALA1191
3.407
ILE1192
3.617
LYS1195
3.729
GLY1196
3.259
PHE1197
3.562
ASP1198
2.907
HIS1201
3.309
|
|||||
| Ligand Name: 4-[(3ar,4s,7r,7as)-1,3-Dioxo-1,3,3a,4,7,7a-Hexahydro-2h-4,7-Methanoisoindol-2-Yl]-N-(4-Methylquinolin-8-Yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Tankyrase 1 with IWR2 | PDB:4DVI | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [12] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYM1207 FGAGIYFAEN 1217 SSKSNQYVYG1227 IGGGTGCPTH1237 KDRSCYICHR1247 QMLFCRVTLG1257 KSFLQFSTMK 1267 MAHAPPGHHS1277 VIGRPSVGLA1288 YAEYVIYRGE1298 QAYPEYLITY1308 QIMKPE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2IW or .2IW2 or .2IW3 or :32IW;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1208 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS1184
3.321
GLY1185
3.653
SER1186
3.564
PRO1187
4.852
PHE1188
3.559
ALA1191
3.468
ILE1192
3.571
LYS1195
3.490
GLY1196
2.912
PHE1197
3.622
|
|||||
| Ligand Name: 5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | PDB:4N3R | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 VNGLAYAEYV1293 IYRGEQAYPE1303 YLITYQIMKP 1313 EH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2GU or .2GU2 or .2GU3 or :32GU;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.542
HIS1184
3.210
GLY1185
2.854
SER1186
4.562
PHE1188
3.474
ALA1191
3.713
ILE1192
3.754
LYS1195
4.386
GLY1196
3.222
PHE1197
3.920
ASP1198
3.038
GLU1199
4.556
|
|||||
| Ligand Name: (4s)-3-{trans-4-[6-Amino-5-(Pyrimidin-2-Yl)pyridin-3-Yl]cyclohexyl}-5,5-Dimethyl-4-Phenyl-1,3-Oxazolidin-2-One | Ligand Info | |||||
| Structure Description | Co-crystal structure of tankyrase 1 with compound 4 [(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one] | PDB:4N4V | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 VNGLAYAEYV1293 IYRGEQAYPE1303 YLITYQIMKP 1313 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2GY or .2GY2 or .2GY3 or :32GY;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1208 or .A:1209 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1227 or .A:1228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS1184
3.125
GLY1185
4.530
SER1186
3.577
PRO1187
3.780
PHE1188
3.332
ALA1191
3.612
ILE1192
3.887
LYS1195
4.764
GLY1196
3.098
PHE1197
3.676
ASP1198
2.894
|
|||||
| Ligand Name: N-[trans-4-(4-Cyanophenoxy)cyclohexyl]-3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]propanamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of tankyrase 1 with compound 49 | PDB:4MT9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TMKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE 1314
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2D6 or .2D62 or .2D63 or :32D6;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1208 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.879
HIS1184
3.326
GLY1185
2.758
SER1186
3.735
PHE1188
3.446
ALA1191
3.486
ILE1192
3.974
GLY1196
4.648
PHE1197
4.895
ASP1198
3.715
HIS1201
3.328
ALA1202
4.179
|
|||||
| Ligand Name: 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of tankyrase 1 with compound 34 | PDB:4MSK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 VNGLAYAEYV1293 IYRGEQAYPE1303 YLITYQIMKP 1313 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2C8 or .2C82 or .2C83 or :32C8;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
4.170
HIS1184
3.429
GLY1185
2.981
SER1186
3.696
PHE1188
3.413
ALA1191
3.523
ILE1192
3.827
LYS1195
3.524
GLY1196
3.575
PHE1197
3.502
ASP1198
2.878
HIS1201
3.451
|
|||||
| Ligand Name: N~2~-(5-Chloro-2-Methoxyphenyl)-N-[trans-4-(2-Oxo-2,3-Dihydro-1h-Benzimidazol-1-Yl)cyclohexyl]glycinamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of tnks1 with compound 52 [N~2-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide] | PDB:4K4E | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [14] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 AYAEYVIYRG1297 EQAYPEYLIT1307 YQIMKPEH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K4E or .K4E2 or .K4E3 or :3K4E;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1227 or .A:1228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS1184
3.544
GLY1185
4.635
SER1186
3.672
PRO1187
3.886
PHE1188
3.315
ALA1191
3.741
ILE1192
3.627
GLY1196
3.514
PHE1197
3.373
ASP1198
2.771
|
|||||
| Ligand Name: N-(2-Methoxyphenyl)-4-{[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]amino}benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of tankyrase 1 with compound 4 | PDB:4I9I | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 VNGLAYAEYV1293 IYRGEQAYPE1303 YLITYQIMKP 1313 EH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1DY or .1DY2 or .1DY3 or :31DY;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
4.178
HIS1184
3.567
GLY1185
2.691
SER1186
4.056
PHE1188
3.481
ALA1191
3.604
ILE1192
3.870
LYS1195
3.738
GLY1196
3.173
PHE1197
3.659
ASP1198
3.157
HIS1201
3.158
|
|||||
| Ligand Name: 4-[(4s)-5,5-Dimethyl-2-Oxo-4-Phenyl-1,3-Oxazolidin-3-Yl]-N-(Quinolin-8-Yl)benzamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide] | PDB:4K4F | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [14] |
| PDB Sequence |
QGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 VLAYAEYVIY1295 RGEQAYPEYL1305 ITYQIMKPEH 1315
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K4F or .K4F2 or .K4F3 or :3K4F;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1204 or .A:1208 or .A:1209 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1227 or .A:1228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS1184
3.597
GLY1185
4.274
SER1186
3.866
PRO1187
3.666
PHE1188
3.423
ALA1191
3.193
ILE1192
3.682
LYS1195
4.094
GLY1196
3.517
PHE1197
3.745
ASP1198
2.962
HIS1201
3.262
|
|||||
| Ligand Name: IWR-1-exo | Ligand Info | |||||
| Structure Description | Crystal structure of Tankyrase1 in complex with IWR1 | PDB:4OA7 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [7] |
| PDB Sequence |
ASGTILLDLA
1112 PEDKEYQSVE1122 EEMQSTIREH1132 RDGGNAGGIF1142 NRYNVIRIQK1152 VVNKKLRERF 1162 CHRQKEVSEE1172 NHNHHNERML1182 FHGSPFINAI1192 IHKGFDERHA1202 YIMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQMK 1267 MAHAPPGHHS1277 VIGRPSNGLA1288 YAEYVIYRGE1298 QAYPEYLITY1308 QIMKP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2XS or .2XS2 or .2XS3 or :32XS;style chemicals stick;color identity;select .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1195 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1207 or .A:1211 or .A:1212 or .A:1213 or .A:1224 or .A:1228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS1184
3.124
GLY1185
4.234
SER1186
3.613
PHE1188
3.511
ALA1191
3.370
ILE1192
3.972
LYS1195
3.951
GLY1196
3.172
PHE1197
3.361
ASP1198
2.702
|
|||||
| Ligand Name: 2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Tankyrase 1 with Phthalazinone 1 | PDB:5ECE | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [16] |
| PDB Sequence |
AGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 GAGIYFAENS 1218 SKSNQYVYGI1228 GGGTGCPTHK1238 DRSCYICHRQ1248 MLFCRVTLGK1258 SFLQFSTIKM 1268 AHAPPGHHSV1278 IGRPSVNGLA1288 YAEYVIYRGE1298 QAYPEYLITY1308 QIMKPEAP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5N2 or .5N22 or .5N23 or :35N2;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1203 or .A:1209 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE1183
3.864
HIS1184
3.075
GLY1185
2.702
SER1186
4.971
PHE1188
3.292
ALA1191
4.512
ILE1192
3.966
GLY1196
4.063
PHE1197
3.455
ASP1198
2.932
HIS1201
3.348
ALA1202
3.857
|
|||||
| Ligand Name: Tankyrase-IN-2 | Ligand Info | |||||
| Structure Description | Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one | PDB:6QXU | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [17] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TMKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKP |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JKN or .JKN2 or .JKN3 or :3JKN;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1290 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one | Ligand Info | |||||
| Structure Description | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | PDB:7OCV | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [3] |
| PDB Sequence |
GTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFHR 1165 QKEVSEENHN1175 HHNERMLFHG1185 SPFINAIIHK1195 GFDERHAYIG1205 GMFGAGIYFA 1215 ENSSKSNQYV1225 YGIGGGTGCP1235 THKDRSCYIC1245 HRQMLFCRVT1255 LGKSFLQFST 1265 MKMAHAPPGH1275 HSVIGRPSVN1285 GLAYAEYVIY1295 RGEQAYPEYL1305 ITYQIMKPE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V8B or .V8B2 or .V8B3 or :3V8B;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-{6-[(3s)-3,4-Dimethylpiperazin-1-Yl]-4-Methylpyridin-3-Yl}phenyl)-8-(Hydroxymethyl)quinazolin-4(3h)-One | Ligand Info | |||||
| Structure Description | Human Tankyrase 1 with small molecule inhibitor | PDB:4W6E | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [18] |
| PDB Sequence |
SMTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STIKMAHAPP1273 GHHSVIGRPS1283 VGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE 1314
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3J5 or .3J52 or .3J53 or :33J5;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1227 or .A:1228 or .A:1291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-(Hydroxymethyl)-2-[4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl]quinazolin-4(3h)-One | Ligand Info | |||||
| Structure Description | Tankyrase in complex with compound | PDB:4W5S | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [18] |
| PDB Sequence |
AGTILLDLAP
1113 EDKEYQSVEE1123 EMQSTIREHR1133 DGGNAGGIFN1143 RYNVIRIQKV1153 VNKKLRERFC 1163 HRQKEVSEEN1173 HNHHNERMLF1183 HGSPFINAII1193 HKGFDERHAY1203 IGGMFGAGIY 1213 FAENSSKSNQ1223 YVYGIGGGTG1233 CPTHKDRSCY1243 ICHRQMLFCR1253 VTLGKSFLQF 1263 STMKMAHAPP1273 GHHSVIGRPS1283 ALAYAEYVIY1295 RGEQAYPEYL1305 ITYQIMKPE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3J1 or .3J12 or .3J13 or :33J1;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1187 or .A:1188 or .A:1201 or .A:1202 or .A:1203 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R,R)-2,3-butanediol | Ligand Info | |||||
| Structure Description | Tankyrase 1 with Phthalazinone 2 | PDB:5EBT | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [16] |
| PDB Sequence |
MTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE 1314
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:1201 or .A:1202 or .A:1203 or .A:1204 or .A:1205 or .A:1208 or .A:1209 or .A:1210 or .A:1211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[bis(Fluoranyl)-[3-[[(6~{s})-6-Methyl-3-(Trifluoromethyl)-6,8-Dihydro-5~{h}-[1,2,4]triazolo[4,3-A]pyrazin-7-Yl]carbonyl]phenyl]methyl]-2~{h}-Phthalazin-1-One | Ligand Info | |||||
| Structure Description | Tankyrase 1 with Phthalazinone 2 | PDB:5EBT | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [16] |
| PDB Sequence |
MTILLDLAPE
1114 DKEYQSVEEE1124 MQSTIREHRD1134 GGNAGGIFNR1144 YNVIRIQKVV1154 NKKLRERFCH 1164 RQKEVSEENH1174 NHHNERMLFH1184 GSPFINAIIH1194 KGFDERHAYI1204 GGMFGAGIYF 1214 AENSSKSNQY1224 VYGIGGGTGC1234 PTHKDRSCYI1244 CHRQMLFCRV1254 TLGKSFLQFS 1264 TIKMAHAPPG1274 HHSVIGRPSV1284 NGLAYAEYVI1294 YRGEQAYPEY1304 LITYQIMKPE 1314
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5N8 or .5N82 or .5N83 or :35N8;style chemicals stick;color identity;select .A:1183 or .A:1184 or .A:1185 or .A:1186 or .A:1188 or .A:1191 or .A:1192 or .A:1196 or .A:1197 or .A:1198 or .A:1201 or .A:1202 or .A:1208 or .A:1209 or .A:1211 or .A:1212 or .A:1213 or .A:1214 or .A:1215 or .A:1220 or .A:1221 or .A:1224 or .A:1228 or .A:1291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE1183
3.891
HIS1184
3.293
GLY1185
2.659
SER1186
4.282
PHE1188
3.297
ALA1191
4.233
ILE1192
4.135
GLY1196
4.418
PHE1197
3.594
ASP1198
2.874
HIS1201
3.298
ALA1202
3.609
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1. J Biol Chem. 2021 Jan-Jun;296:100251. | ||||
| REF 2 | Structure of human tankyrase 1 in complex with small-molecule inhibitors PJ34 and XAV939. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Feb 1;68(Pt 2):115-8. | ||||
| REF 3 | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J Med Chem. 2021 Jul 22;64(14):10371-10392. | ||||
| REF 4 | Design and discovery of 3-aryl-5-substituted-isoquinolin-1- ones as potent and selective tankyrase inhibitors | ||||
| REF 5 | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1- Ones as Potent and Selective Tankyrase Inhibitors. doi:10.1039/C5MD00210A. | ||||
| REF 6 | The Discovery and Characterization of K-756, a Novel Wnt/beta-Catenin Pathway Inhibitor Targeting Tankyrase. Mol Cancer Ther. 2016 Jul;15(7):1525-34. | ||||
| REF 7 | Disruption of Wnt/beta-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of Tankyrase Inhibition in Human Cells. Mol Cell Biol. 2015 Jul;35(14):2425-35. | ||||
| REF 8 | [1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding. J Med Chem. 2012 Feb 9;55(3):1127-36. | ||||
| REF 9 | Identification of NVP-TNKS656: the use of structure-efficiency relationships to generate a highly potent, selective, and orally active tankyrase inhibitor. J Med Chem. 2013 Aug 22;56(16):6495-511. | ||||
| REF 10 | Structure-efficiency relationship of [1,2,4]triazol-3-ylamines as novel nicotinamide isosteres that inhibit tankyrases. J Med Chem. 2013 Sep 12;56(17):7049-59. | ||||
| REF 11 | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors. J Med Chem. 2013 Dec 27;56(24):10003-15. | ||||
| REF 12 | Novel binding mode of a potent and selective tankyrase inhibitor. PLoS One. 2012;7(3):e33740. | ||||
| REF 13 | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors. ACS Med Chem Lett. 2013 Oct 21;4(12):1218-23. | ||||
| REF 14 | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors. J Med Chem. 2013 Jun 13;56(11):4320-42. | ||||
| REF 15 | Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket. J Med Chem. 2013 Feb 14;56(3):1341-5. | ||||
| REF 16 | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg Med Chem Lett. 2015 Dec 15;25(24):5743-7. | ||||
| REF 17 | Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity. J Med Chem. 2019 Sep 12;62(17):7897-7909. | ||||
| REF 18 | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. ACS Med Chem Lett. 2015 Jan 13;6(3):254-9. | ||||
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