Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T56418 | Target Info | |||
| Target Name | ALK tyrosine kinase receptor (ALK) | ||||
| Synonyms | CD246; Anaplastic lymphoma kinase | ||||
| Target Type | Successful Target | ||||
| Gene Name | ALK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ceritinib | Ligand Info | |||||
| Structure Description | Crystal Structure of Anaplastic Lymphoma Kinase Complexed with LDK378 | PDB:4MKC | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [1] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSSPLQVA1148 VKTLPEVCSE 1158 QDELDFLMEA1168 LIISKFNHQN1178 IVRCIGVSLQ1188 SLPRFILLEL1198 MAGGDLKSFL 1208 RETRPRPSQP1218 SSLAMLDLLH1228 VARDIACGCQ1238 YLEENHFIHR1248 DIAARNCLLT 1258 CPGPGRVAKI1268 GDFGMARDIY1278 RAGYYRKGGC1288 AMLPVKWMPP1298 EAFMEGIFTS 1308 KTDTWSFGVL1318 LWEIFSLGYM1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV 1358 YRIMTQCWQH1368 QPEDRPNFAI1378 ILERIEYCTQ1388 DPDVINTALP1398 IEY |
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|
|
LEU1122
3.503
GLY1123
3.981
HIS1124
3.492
GLY1125
3.331
ALA1126
4.537
VAL1130
3.712
GLU1132
4.030
ALA1148
3.402
LYS1150
3.431
VAL1180
4.865
LEU1196
3.420
GLU1197
3.218
LEU1198
3.923
|
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| Ligand Name: Alectinib | Ligand Info | |||||
| Structure Description | X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802 | PDB:3AOX | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [2] |
| PDB Sequence |
STIMTDYNPN
1095 YCFAGKTSSI1105 SDLKEVPRKN1115 ITLIRGLGGE1129 VYEGQVSPLQ1146 VAVKTLPEVC 1156 SEQDELDFLM1166 EALIISKFNH1176 QNIVRCIGVS1186 LQSLPRFILL1196 ELMAGGDLKS 1206 FLRETRPRPS1216 QPSSLAMLDL1226 LHVARDIACG1236 CQYLEENHFI1246 HRDIAARNCL 1256 LTCPGPGRVA1266 KIGDFGMARD1276 IYRACAMLPV1293 KWMPPEAFME1303 GIFTSKTDTW 1313 SFGVLLWEIF1323 SLGYMPYPSK1333 SNQEVLEFVT1343 SGGRMDPPKN1353 CPGPVYRIMT 1363 QCWQHQPEDR1373 PNFAIILERI1383 EYCTQDPDVI1393 NTALPIEY
|
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|
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ARG1120
3.387
LEU1122
3.678
GLY1123
4.027
VAL1130
4.015
GLU1132
4.440
ALA1148
3.479
LYS1150
3.817
GLU1167
4.606
ILE1171
4.969
VAL1180
3.865
LEU1196
3.565
|
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| Ligand Name: Crizotinib | Ligand Info | |||||
| Structure Description | Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib | PDB:2YFX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GAFGEVYEGQ1134 VPLQVAVKTL1152 PEVCSEQDEL 1162 DFLMEALIIS1172 KFNHQNIVRC1182 IGVSLQSLPR1192 FILMELMAGG1202 DLKSFLRETR 1212 PRPSQPSSLA1222 MLDLLHVARD1232 IACGCQYLEE1242 NHFIHRDIAA1252 RNCLLTCPGP 1262 GRVAKIGDFG1272 MARDIYRGGC1288 AMLPVKWMPP1298 EAFMEGIFTS1308 KTDTWSFGVL 1318 LWEIFSLGYM1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH 1368 QPEDRPNFAI1378 ILERIEYCTQ1388 DPDVINTALP1398 IEY
|
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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 .VGH or .VGH2 or .VGH3 or :3VGH;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.566
VAL1130
4.063
ALA1148
3.489
LYS1150
4.107
VAL1180
4.166
MET1196
3.477
GLU1197
3.071
LEU1198
3.947
MET1199
2.918
ALA1200
3.263
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Entrectinib | Ligand Info | |||||
| Structure Description | Crystal structure of the ALK kinase domain in complex with Entrectinib | PDB:5FTO | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [4] |
| PDB Sequence |
GPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSGMSPLQ1146 VAVKTLPEVC 1156 SEQDELDFLM1166 EALIISKFNH1176 QNIVRCIGVS1186 LQSLPRFILL1196 ELMAGGDLKS 1206 FLRETRPRPS1216 QPSSLAMLDL1226 LHVARDIACG1236 CQYLEENHFI1246 HRDIAARNCL 1256 LTCPGPGRVA1266 KIGDFGMARD1276 IYRGCAMLPV1293 KWMPPEAFME1303 GIFTSKTDTW 1313 SFGVLLWEIF1323 SLGYMPYPSK1333 SNQEVLEFVT1343 SGGRMDPPKN1353 CPGPVYRIMT 1363 QCWQHQPEDR1373 PNFAIILERI1383 EYCTQDPDVI1393 NTALPIEY
|
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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 .YMX or .YMX2 or .YMX3 or :3YMX;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1127 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1210 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.299
GLY1123
3.575
HIS1124
4.325
PHE1127
3.508
VAL1130
3.634
ALA1148
3.306
LYS1150
4.200
VAL1180
4.946
LEU1196
3.655
GLU1197
2.949
LEU1198
3.848
MET1199
2.898
|
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| Ligand Name: Brigatinib | Ligand Info | |||||
| Structure Description | Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib | PDB:6MX8 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [5] |
| PDB Sequence |
PNYCFAGKTS
1103 SISDLKEVPR1113 KNITLIRGLG1123 HGEVYEGQVS1136 PLQVAVKTLP1153 EVCSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPPSSLAMLD1225 LLHVARDIAC1235 GCQYLEENHF1245 IHRDIAARNC1255 LLTCPGPGRV 1265 AKIGDFGMAC1288 AMLPVKWMPP1298 EAFMEGIFTS1308 KTDTWSFGVL1318 LWEIFSLGYM 1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH1368 QPEDRPNFAI 1378 ILERIEYCTQ1388 DPDVINTALP1398 IE
|
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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 .6GY or .6GY2 or .6GY3 or :36GY;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1210 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.439
GLY1123
4.107
HIS1124
3.921
VAL1130
3.879
GLU1132
4.816
ALA1148
3.396
LYS1150
4.012
VAL1180
4.653
LEU1196
3.410
GLU1197
3.339
LEU1198
3.924
MET1199
2.944
|
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| Ligand Name: TSR-011 | Ligand Info | |||||
| Structure Description | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36 | PDB:4FOD | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
TSTIMTDYNP
1094 NYSFAGKTSS1104 ISDLKEVPRK1114 NITLIRGLGH1124 GAFGEVYEGQ1134 VSSPLQVAVK 1150 TLPEVCSEQD1160 ELDFLMEALI1170 ISKFNHQNIV1180 RCIGVSLQSL1190 PRFILLELMA 1200 GGDLKSFLRE1210 TRPRPSQPSS1220 LAMLDLLHVA1230 RDIACGCQYL1240 EENHFIHRDI 1250 AARNCLLTCP1260 GPGRVAKIGD1270 FGMARDIYRA1280 CAMLPVKWMP1297 PEAFMEGIFT 1307 SKTDTWSFGV1317 LLWEIFSLGY1327 MPYPSKSNQE1337 VLEFVTSGGR1347 MDPPKNCPGP 1357 VYRIMTQCWQ1367 HQPEDRPNFA1377 IILERIEYCT1387 QDPDVINTAL1397 PIEYGPLV |
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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 .0UV or .0UV2 or .0UV3 or :30UV;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1126 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1207 or .A:1210 or .A:1211 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1260 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.676
GLY1123
3.929
HIS1124
3.537
GLY1125
3.676
ALA1126
4.552
VAL1130
3.619
ALA1148
3.513
LYS1150
3.542
VAL1180
3.848
LEU1196
3.345
GLU1197
3.310
LEU1198
3.825
MET1199
2.870
ALA1200
3.563
|
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| Ligand Name: PF-06463922 | Ligand Info | |||||
| Structure Description | Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | PDB:5A9U | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [7] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 PLQVAVKTLP1153 EVYSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPSQPSSLAM1223 LDLLHVARDI1233 ACGCQYLEEN1243 HFIHRDIAAR1253 NCLLTCPGPG 1263 RVAKIGDFGM1273 ARDIYRGGCA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL 1319 WEIFSLGYMP1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ 1369 PEDRPNFAII1379 LERIEYCTQD1389 PDVINTALPI1399 EYG
|
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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 .5P8 or .5P82 or .5P83 or :35P8;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.454
GLY1123
3.270
HIS1124
4.786
VAL1130
3.450
ALA1148
3.425
LYS1150
4.134
VAL1180
4.080
LEU1196
3.639
GLU1197
2.884
LEU1198
3.732
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | Crystal Structure of the Anaplastic Lymphoma Kinase Catalytic Domain | PDB:3LCS | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [8] |
| PDB Sequence |
YCFAGKTSSI
1105 SDLKEVPRKN1115 ITLIRGLGHG1125 AFGEVYEGQV1135 SGMPNDPSPL1145 QVAVKTLPEV 1155 CSEQDELDFL1165 MEALIISKFN1175 HQNIVRCIGV1185 SLQSLPRFIL1195 LELMAGGDLK 1205 SFLRETRPRP1215 SQPSSLAMLD1225 LLHVARDIAC1235 GCQYLEENHF1245 IHRDIAARNC 1255 LLTCPGPGRV1265 AKIGDFGMAR1275 DIYRAGYYRK1285 GGCAMLPVKW1295 MPPEAFMEGI 1305 FTSKTDTWSF1315 GVLLWEIFSL1325 GYMPYPSKSN1335 QEVLEFVTSG1345 GRMDPPKNCP 1355 GPVYRIMTQC1365 WQHQPEDRPN1375 FAIILERIEY1385 CTQDPDVINT1395 ALPI |
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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 .STU or .STU2 or .STU3 or :3STU;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1206 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.425
GLY1123
3.864
HIS1124
3.648
GLY1125
3.705
VAL1130
3.712
ALA1148
3.399
LYS1150
3.392
GLU1167
4.140
VAL1180
4.987
LEU1196
3.866
GLU1197
2.863
LEU1198
3.614
|
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of the Anaplastic Lymphoma Kinase Catalytic Domain | PDB:3LCT | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [8] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSGMPNDP1142 SPLQVAVKTL 1152 PEVCSEQDEL1162 DFLMEALIIS1172 KFNHQNIVRC1182 IGVSLQSLPR1192 FILLELMAGG 1202 DLKSFLRETR1212 PRPSQPSSLA1222 MLDLLHVARD1232 IACGCQYLEE1242 NHFIHRDIAA 1252 RNCLLTCPGP1262 GRVAKIGDFG1272 MARDIYRAGY1282 YRKGGCAMLP1292 VKWMPPEAFM 1302 EGIFTSKTDT1312 WSFGVLLWEI1322 FSLGYMPYPS1332 KSNQEVLEFV1342 TSGGRMDPPK 1352 NCPGPVYRIM1362 TQCWQHQPED1372 RPNFAIILER1382 IEYCTQDPDV1392 INTALPIE |
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1126 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1203 or .A:1253 or .A:1254 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.510
GLY1123
4.727
HIS1124
2.472
GLY1125
3.603
ALA1126
4.899
VAL1130
3.640
ALA1148
3.398
LYS1150
4.216
VAL1180
4.231
LEU1196
4.055
|
|||||
| Ligand Name: NVP-TAE684 | Ligand Info | |||||
| Structure Description | Structure of Human Anaplastic Lymphoma Kinase in complex with NVP- TAE684 | PDB:2XB7 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [9] |
| PDB Sequence |
NYCFAGKTSS
1104 ISDLKEVPRK1114 NITLIRGLGH1124 GAFGEVYEGQ1134 VSPLQVAVKT1151 LPEVCSEQDE 1161 LDFLMEALII1171 SKFNHQNIVR1181 CIGVSLQSLP1191 RFILLELMAG1201 GDLKSFLRET 1211 RPRPSQPSSL1221 AMLDLLHVAR1231 DIACGCQYLE1241 ENHFIHRDIA1251 ARNCLLTCPG 1261 PGRVAKIGDF1271 GMAAMLPVKW1295 MPPEAFMEGI1305 FTSKTDTWSF1315 GVLLWEIFSL 1325 GYMPYPSKSN1335 QEVLEFVTSG1345 GRMDPPKNCP1355 GPVYRIMTQC1365 WQHQPEDRPN 1375 FAIILERIEY1385 CTQDPDVINT1395 ALPIEY
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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 .GUI or .GUI2 or .GUI3 or :3GUI;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1126 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1206 or .A:1210 or .A:1253 or .A:1254 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.557
GLY1123
3.709
HIS1124
3.606
GLY1125
3.358
ALA1126
4.438
VAL1130
3.843
GLU1132
4.791
ALA1148
3.525
LYS1150
3.054
VAL1180
4.884
LEU1196
3.415
GLU1197
3.232
|
|||||
| Ligand Name: Methyl Cis-4-[2-(Benzoylamino)-6-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-1-Yl]cyclohexanecarboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2 | PDB:4FOC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [6] |
| PDB Sequence |
NPNYSFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSSPLQVA1148 VKTLPEVCSE 1158 QDELDFLMEA1168 LIISKFNHQN1178 IVRCIGVSLQ1188 SLPRFILLEL1198 MAGGDLKSFL 1208 RETRPRPSQP1218 SSLAMLDLLH1228 VARDIACGCQ1238 YLEENHFIHR1248 DIAARNCLLT 1258 CPGPGRVAKI1268 GDFGMARDIY1278 RCAMLPVKWM1296 PPEAFMEGIF1306 TSKTDTWSFG 1316 VLLWEIFSLG1326 YMPYPSKSNQ1336 EVLEFVTSGG1346 RMDPPKNCPG1356 PVYRIMTQCW 1366 QHQPEDRPNF1376 AIILERIEYC1386 TQDPDVINTA1396 LPIEYG
|
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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 .0UU or .0UU2 or .0UU3 or :30UU;style chemicals stick;color identity;select .A:1121 or .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1130 or .A:1148 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY1121
3.446
LEU1122
3.379
GLY1123
3.955
HIS1124
3.776
GLY1125
4.039
VAL1130
3.595
ALA1148
3.544
VAL1180
4.052
LEU1196
3.359
GLU1197
3.219
|
|||||
| Ligand Name: N-{1-[cis-4-(Hydroxymethyl)cyclohexyl]-5-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-2-Yl}-3-(Prop-2-En-1-Ylsulfamoyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1 | PDB:4FOB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
NPNYSFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSSPLQVA1148 VKTLPEVCSE 1158 QDELDFLMEA1168 LIISKFNHQN1178 IVRCIGVSLQ1188 SLPRFILLEL1198 MAGGDLKSFL 1208 RETRPRPSSL1221 AMLDLLHVAR1231 DIACGCQYLE1241 ENHFIHRDIA1251 ARNCLLTCPG 1261 PGRVAKIGDF1271 GMARDIYRAG1287 CAMLPVKWMP1297 PEAFMEGIFT1307 SKTDTWSFGV 1317 LLWEIFSLGY1327 MPYPSKSNQE1337 VLEFVTSGGR1347 MDPPKNCPGP1357 VYRIMTQCWQ 1367 HQPEDRPNFA1377 IILERIEYCT1387 QDPDVINTAL1397 PIEYG
|
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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 .0US or .0US2 or .0US3 or :30US;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1260 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.508
GLY1123
3.718
HIS1124
3.667
GLY1125
3.341
VAL1130
3.256
ALA1148
3.532
LYS1150
3.846
GLU1167
4.321
VAL1180
4.162
LEU1196
3.440
GLU1197
3.144
LEU1198
3.906
|
|||||
| Ligand Name: 3-[1-(2,5-Difluorobenzyl)-1h-Pyrazol-4-Yl]-5-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Anaplastic Lymphoma Kinase in complex with 7-azaindole based inhibitor | PDB:4JOA | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [10] |
| PDB Sequence |
DLKEVPRKNI
1116 TLIRGLGVYE1132 GQVSLQVAVK1150 TLPDFLMEAL1169 IISKFNHQNI1179 VRCIGVSLQS 1189 LPRFILLELM1199 AGGDLKSFLR1209 ETRPRLAMLD1225 LLHVARDIAC1235 GCQYLEENHF 1245 IHRDIAARNC1255 LLTCPGPGRV1265 AKIGDFGMAR1275 DIYCAMLPVK1294 WMPPEAGIFT 1307 SKTDTWSFGV1317 LLWEIFSLGY1327 MPYPSKSNQE1337 VLEFVTSGGR1347 MDPPKNCPGP 1357 VYRIMTQCWQ1367 HQPEDRPNFA1377 IILERIEYCT1387 QDPDVINTAL1397 P |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3DK or .3DK2 or .3DK3 or :33DK;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1148 or .A:1150 or .A:1164 or .A:1167 or .A:1168 or .A:1171 or .A:1180 or .A:1194 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1202 or .A:1203 or .A:1256 or .A:1269 or .A:1270 or .A:1275; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
4.018
GLY1123
4.080
ALA1148
3.437
LYS1150
3.818
PHE1164
3.986
GLU1167
2.925
ALA1168
4.584
ILE1171
3.211
VAL1180
4.817
ILE1194
3.549
|
|||||
| Ligand Name: N~6~-[5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]-2h-Pyrazolo[3,4-D]pyrimidine-4,6-Diamine | Ligand Info | |||||
| Structure Description | Anaplastic lymphoma kinase catalytic domain complexed with pyrazolopyrimidine derivative of LDK378 | PDB:4Z55 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [11] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSPLQVAV1149 KTLPEVCSEQ 1159 DELDFLMEAL1169 IISKFNHQNI1179 VRCIGVSLQS1189 LPRFILLELM1199 AGGDLKSFLR 1209 ETRPRPLAML1224 DLLHVARDIA1234 CGCQYLEENH1244 FIHRDIAARN1254 CLLTCPGPGR 1264 VAKIGDFGMA1274 RDIYRAGYYK1285 GGCAMLPVKW1295 MPPEAFMEGI1305 FTSKTDTWSF 1315 GVLLWEIFSL1325 GYMPYPSKSN1335 QEVLEFVTSG1345 GRMDPPKNCP1355 GPVYRIMTQC 1365 WQHQPEDRPN1375 FAIILERIEY1385 CTQDPDVINT1395 ALPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4LO or .4LO2 or .4LO3 or :34LO;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1126 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1210 or .A:1253 or .A:1254 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.632
GLY1123
4.061
HIS1124
3.434
GLY1125
3.232
ALA1126
4.465
VAL1130
3.733
GLU1132
3.934
ALA1148
3.338
LYS1150
3.360
VAL1180
4.189
LEU1196
3.530
GLU1197
2.852
LEU1198
3.812
|
|||||
| Ligand Name: (3s)-N-(4-Methylbenzyl)-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human anaplastic lymphoma kinase in complex with a piperidine-carboxamide inhibitor | PDB:4DCE | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [12] |
| PDB Sequence |
NPNYSFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 SPSPLQVAVK1150 TLPEVCSEQD 1160 ELDFLMEALI1170 ISKFNHQNIV1180 RCIGVSLQSL1190 PRFILLELMA1200 GGDLKSFLRE 1210 TRPRPSQPSS1220 LAMLDLLHVA1230 RDIACGCQYL1240 EENHFIHRDI1250 AARNCLLTCP 1260 GPGRVAKIGD1270 FGGCAMLPVK1294 WMPPEAFMEG1304 IFTSKTDTWS1314 FGVLLWEIFS 1324 LGYMPYPSKS1334 NQEVLEFVTS1344 GGRMDPPKNC1354 PGPVYRIMTQ1364 CWQHQPEDRP 1374 NFAIILERIE1384 YCTQDPDVIN1394 TALPIEYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0JF or .0JF2 or .0JF3 or :30JF;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1171 or .A:1174 or .A:1179 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1256 or .A:1268 or .A:1269 or .A:1270 or .A:1271; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.062
VAL1130
3.790
ALA1148
3.434
LYS1150
2.839
GLU1167
3.515
ILE1171
3.463
PHE1174
3.767
ILE1179
3.638
VAL1180
3.678
LEU1196
3.787
GLU1197
3.258
|
|||||
| Ligand Name: 3-{(1r)-1-[2-(1,3-Dihydro-2h-1,2,3-Triazol-2-Yl)-5-Fluorophenyl]ethoxy}-5-[3-(Methylsulfonyl)phenyl]pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine | PDB:4CMT | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [13] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 SPLQVAVKTL1152 PEVCSEQDEL 1162 DFLMEALIIS1172 KFNHQNIVRC1182 IGVSLQSLPR1192 FILLELMAGG1202 DLKSFLRETR 1212 PRPSQSLAML1224 DLLHVARDIA1234 CGCQYLEENH1244 FIHRDIAARN1254 CLLTCPGPGR 1264 VAKIGDFGMA1274 RDIYRAMLPV1293 KWMPPEAFME1303 GIFTSKTDTW1313 SFGVLLWEIF 1323 SLGYMPYPSK1333 SNQEVLEFVT1343 SGGRMDPPKN1353 CPGPVYRIMT1363 QCWQHQPEDR 1373 PNFAIILERI1383 EYCTQDPDVI1393 NTALPIEY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GWH or .GWH2 or .GWH3 or :3GWH;style chemicals stick;color identity;select .A:1120 or .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1120
3.153
LEU1122
3.336
GLY1123
3.513
HIS1124
3.893
VAL1130
3.581
ALA1148
3.371
LYS1150
4.233
VAL1180
4.057
LEU1196
3.604
GLU1197
2.841
LEU1198
3.810
|
|||||
| Ligand Name: (5r)-8-Amino-3-Fluoro-5,19-Dimethyl-20-Oxo-5,18,19,20-Tetrahydro-11,7-(Azeno)pyrido[2',1':2,3]imidazo[4,5-H][2,5,11]benzoxadiazacyclotetradecine-14-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | PDB:4CTB | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [13] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GFGEVYEGQV1135 PLQVAVKTLP1153 EVCSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPSQPSSLAM1223 LDLLHVARDI1233 ACGCQYLEEN1243 HFIHRDIAAR1253 NCLLTCPGPG 1263 RVAKIGDFGM1273 ARDIYRGGCA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL 1319 WEIFSLGYMP1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ 1369 PEDRPNFAII1379 LERIEYCTQD1389 PDVINTALPI1399 EYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KVC or .KVC2 or .KVC3 or :3KVC;style chemicals stick;color identity;select .A:1120 or .A:1122 or .A:1123 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG1120
3.419
LEU1122
3.659
GLY1123
4.120
VAL1130
3.527
GLU1132
4.247
ALA1148
3.451
LYS1150
3.548
VAL1180
3.978
LEU1196
3.483
GLU1197
2.827
LEU1198
3.880
|
|||||
| Ligand Name: (10r)-7-Amino-12-Fluoro-1,3,10,16-Tetramethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one | PDB:4CMU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [13] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVPLQVAVK1150 TLPEVCSEQD 1160 ELDFLMEALI1170 ISKFNHQNIV1180 RCIGVSLQSL1190 PRFILLELMA1200 GGDLKSFLRE 1210 TRPRPSQPSS1220 LAMLDLLHVA1230 RDIACGCQYL1240 EENHFIHRDI1250 AARNCLLTCP 1260 GPGRVAKIGD1270 FGMARDIYRG1286 GCAMLPVKWM1296 PPEAFMEGIF1306 TSKTDTWSFG 1316 VLLWEIFSLG1326 YMPYPSKSNQ1336 EVLEFVTSGG1346 RMDPPKNCPG1356 PVYRIMTQCW 1366 QHQPEDRPNF1376 AIILERIEYC1386 TQDPDVINTA1396 LPIEY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IV7 or .IV72 or .IV73 or :3IV7;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.352
GLY1123
4.519
VAL1130
3.576
ALA1148
3.456
LYS1150
4.148
VAL1180
4.061
LEU1196
3.661
GLU1197
2.779
LEU1198
3.840
MET1199
2.846
|
|||||
| Ligand Name: 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one | Ligand Info | |||||
| Structure Description | Structure of Human Anaplastic Lymphoma Kinase Domain in complex with (4-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]isoindolin-1-one) | PDB:7R7K | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [14] |
| PDB Sequence |
PNYCFAGKTS
1103 SISDLKEVPR1113 KNITLIRGLG1123 HGEVYEGQVP1144 LQVAVKTLPE1154 VCSEQDELDF 1164 LMEALIISKF1174 NHQNIVRCIG1184 VSLQSLPRFI1194 LLELMAGGDL1204 KSFLRETRPR 1214 PSQPSSLAML1224 DLLHVARDIA1234 CGCQYLEENH1244 FIHRDIAARN1254 CLLTCPGPGR 1264 VAKIGDFGMA1274 RDIYRGGCAM1290 LPVKWMPPEA1300 FMEGIFTSKT1310 DTWSFGVLLW 1320 EIFSLGYMPY1330 PSKSNQEVLE1340 FVTSGGRMDP1350 PKNCPGPVYR1360 IMTQCWQHQP 1370 EDRPNFAIIL1380 ERIEYCTQDP1390 DVINTALPIE1400
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .25J or .25J2 or .25J3 or :325J;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
2.524
GLY1123
2.631
HIS1124
3.293
VAL1130
3.113
GLU1132
4.223
ALA1148
3.363
LYS1150
3.569
VAL1180
3.478
LEU1196
3.037
GLU1197
2.010
LEU1198
3.069
|
|||||
| Ligand Name: N-[3-(4-Amino-3-Methylphenyl)-1h-Pyrazol-5-Yl]-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4 | PDB:5IUI | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | Yes | [15] |
| PDB Sequence |
MTDYNPNYSF
1098 AGKTSSISDL1108 KEVPRKNITL1118 IRGLGHGAFG1128 EVYEGQVSGP1142 SPLQVAVKTL 1152 PEVCSEQDEL1162 DFLMEALIIS1172 KFNHQNIVRC1182 IGVSLQSLPR1192 FILLELMAGG 1202 DLKSFLRETR1212 PRPSQPSSLA1222 MLDLLHVARD1232 IACGCQYLEE1242 NHFIHRDIAA 1252 RNCLLTCPGP1262 GRVAKIGDFG1272 MARDIYRAGG1287 CAMLPVKWMP1297 PEAFMEGIFT 1307 SKTDTWSFGV1317 LLWEIFSLGY1327 MPYPSKSNQE1337 VLEFVTSGGR1347 MDPPKNCPGP 1357 VYRIMTQCWQ1367 HQPEDRPNFA1377 IILERIEYCT1387 QDPDVINTAL1397 PIE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .45Q or .45Q2 or .45Q3 or :345Q;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1127 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1207 or .A:1210 or .A:1211 or .A:1256 or .A:1260 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.768
GLY1123
3.771
PHE1127
3.675
VAL1130
4.159
ALA1148
3.381
LYS1150
3.296
GLU1167
4.022
VAL1180
3.752
LEU1196
3.479
GLU1197
2.953
LEU1198
3.850
MET1199
2.885
|
|||||
| Ligand Name: 3-[(1r)-1-(5-Fluoro-2-Methoxyphenyl)ethoxy]-5-(1-Methyl-1h-1,2,3-Triazol-5-Yl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine | PDB:4CNH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
PNYCFAGKTS
1103 SISDLKEVPR1113 KNITLIRGLE1129 VYEGQVSPLQ1146 VAVKTLPEVC1156 SEQDELDFLM 1166 EALIISKFNH1176 QNIVRCIGVS1186 LQSLPRFILL1196 ELMAGGDLKS1206 FLRETRPRPS 1216 QPSSLAMLDL1226 LHVARDIACG1236 CQYLEENHFI1246 HRDIAARNCL1256 LTCPGPGRVA 1266 KIGDFGMARD1276 IYRMLPVKWM1296 PPEAFMEGIF1306 TSKTDTWSFG1316 VLLWEIFSLG 1326 YMPYPSKSNQ1336 EVLEFVTSGG1346 RMDPPKNCPG1356 PVYRIMTQCW1366 QHQPEDRPNF 1376 AIILERIEYC1386 TQDPDVINTA1396 LPIEYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3U9 or .3U92 or .3U93 or :33U9;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-(4-{[(5-Tert-Butyl-1,2-Oxazol-3-Yl)carbamoyl]amino}-3-Methylphenyl)-1h-Pyrazol-5-Yl]-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a | PDB:5IUG | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [15] |
| PDB Sequence |
NPNYSFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GGEVYEGQVS1136 PLQVAVKTLP1153 EVCSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPSLAMLDLL1227 HVARDIACGC1237 QYLEENHFIH1247 RDIAARNCLL1257 TCPGPGRVAK 1267 IGDFGMAGCA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL1319 WEIFSLGYMP 1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ1369 PEDRPNFAII 1379 LERIEYCTQD1389 PDVINTALPI1399 EYGPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .729 or .7292 or .7293 or :3729;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1170 or .A:1171 or .A:1174 or .A:1179 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1210 or .A:1240 or .A:1245 or .A:1247 or .A:1256 or .A:1268 or .A:1269 or .A:1270 or .A:1271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.802
VAL1130
3.902
ALA1148
3.363
LYS1150
4.157
GLU1167
2.890
ILE1170
4.186
ILE1171
3.326
PHE1174
3.403
ILE1179
3.547
VAL1180
3.510
LEU1196
3.559
GLU1197
2.797
LEU1198
3.684
|
|||||
| Ligand Name: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol | Ligand Info | |||||
| Structure Description | Structure of Human Anaplastic Lymphoma Kinase Domain in complex with ((2~{R})-2-[5-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]-4-methyl-thiazol-2-yl]propane-1,2-diol) | PDB:7R7R | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [14] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 PLQVAVKTLP1153 EVCSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPSQPSSLAM1223 LDLLHVARDI1233 ACGCQYLEEN1243 HFIHRDIAAR1253 NCLLTCPGPG 1263 RVAKIGDFGM1273 ARDIYGGCAM1290 LPVKWMPPEA1300 FMEGIFTSKT1310 DTWSFGVLLW 1320 EIFSLGYMPY1330 PSKSNQEVLE1340 FVTSGGRMDP1350 PKNCPGPVYR1360 IMTQCWQHQP 1370 EDRPNFAIIL1380 ERIEYCTQDP1390 DVINTALPIE1400 Y
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AWJ or .AWJ2 or .AWJ3 or :3AWJ;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.408
GLY1123
3.562
HIS1124
3.443
VAL1130
3.457
ALA1148
3.317
LYS1150
4.241
VAL1180
4.011
LEU1196
3.718
GLU1197
2.906
LEU1198
3.903
MET1199
2.973
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2h-1,2,3-Triazol-2-Yl)phenyl)ethoxy)pyridin-3-Yl)-4-Methylthiazol-2-Yl)propan-2-Ol | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol | PDB:4CCU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 PLQVAVKTLP1153 EVCSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPSQPSSLAM1223 LDLLHVARDI1233 ACGCQYLEEN1243 HFIHRDIAAR1253 NCLLTCPGPG 1263 RVAKIGDFGM1273 ARDIYRGGCA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL 1319 WEIFSLGYMP1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ 1369 PEDRPNFAII1379 LERIEYCTQD1389 PDVINTALPI1399 EYG
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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 .AWF or .AWF2 or .AWF3 or :3AWF;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1206 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.600
GLY1123
3.549
HIS1124
4.944
VAL1130
3.534
ALA1148
3.376
LYS1150
4.172
VAL1180
4.162
LEU1196
3.690
GLU1197
2.910
LEU1198
3.838
MET1199
2.897
|
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| Ligand Name: (10r)-7-Amino-3-Cyclopropyl-12-Fluoro-1,10,16-Trimethyl-16,17-Dihydro-1h-8,4-(Metheno)pyrazolo[4,3-H][2,5,11]benzoxadiazacyclotetradecin-15(10h)-One | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | PDB:4CTC | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [13] |
| PDB Sequence |
PNYCFAGKTS
1103 SISDLKEVPR1113 KNITLIRGLG1123 GEVYEGQVPL1145 QVAVKTLPEV1155 CSEQDELDFL 1165 MEALIISKFN1175 HQNIVRCIGV1185 SLQSLPRFIL1195 LELMAGGDLK1205 SFLRETRPRP 1215 SQPSSLAMLD1225 LLHVARDIAC1235 GCQYLEENHF1245 IHRDIAARNC1255 LLTCPGPGRV 1265 AKIGDFGMAR1275 DIGGCAMLPV1293 KWMPPEAFME1303 GIFTSKTDTW1313 SFGVLLWEIF 1323 SLGYMPYPSK1333 SNQEVLEFVT1343 SGGRMDPPKN1353 CPGPVYRIMT1363 QCWQHQPEDR 1373 PNFAIILERI1383 EYCTQDPDVI1393 NTALPIEYG
|
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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 .J99 or .J992 or .J993 or :3J99;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.513
GLY1123
4.298
VAL1130
3.355
ALA1148
3.329
LYS1150
4.001
VAL1180
4.012
LEU1196
3.814
GLU1197
2.814
LEU1198
3.929
MET1199
2.930
ALA1200
3.630
|
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| Ligand Name: 3-[(1r)-1-[5-Fluoranyl-2-(1,2,3-Triazol-2-Yl)phenyl]ethoxy]-5-(3-Methyl-1h-Pyrazol-4-Yl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine | PDB:4CCB | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [3] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSPLQVAV1149 KTLPEVCSEQ 1159 DELDFLMEAL1169 IISKFNHQNI1179 VRCIGVSLQS1189 LPRFILLELM1199 AGGDLKSFLR 1209 ETRPRPSQSL1221 AMLDLLHVAR1231 DIACGCQYLE1241 ENHFIHRDIA1251 ARNCLLTCPG 1261 PGRVAKIGDF1271 GMARDIYRAM1290 LPVKWMPPEA1300 FMEGIFTSKT1310 DTWSFGVLLW 1320 EIFSLGYMPY1330 PSKSNQEVLE1340 FVTSGGRMDP1350 PKNCPGPVYR1360 IMTQCWQHQP 1370 EDRPNFAIIL1380 ERIEYCTQDP1390 DVINTALPIE1400 Y
|
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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 .OFG or .OFG2 or .OFG3 or :3OFG;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.253
GLY1123
3.294
HIS1124
4.178
GLY1125
4.809
VAL1130
3.659
ALA1148
3.433
LYS1150
4.281
VAL1180
4.147
LEU1196
3.697
GLU1197
2.888
LEU1198
3.804
|
|||||
| Ligand Name: 2-[(1r)-1-{[3-Amino-6-(2-Methoxypyridin-3-Yl)pyrazin-2-Yl]oxy}ethyl]-4-Fluoro-N-Methylbenzamide | Ligand Info | |||||
| Structure Description | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide | PDB:4CMO | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [13] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVPLQVAVK1150 TLPEVCSEQD 1160 ELDFLMEALI1170 ISKFNHQNIV1180 RCIGVSLQSL1190 PRFILLELMA1200 GGDLKSFLRE 1210 TRPRPSQPSS1220 LAMLDLLHVA1230 RDIACGCQYL1240 EENHFIHRDI1250 AARNCLLTCP 1260 GPGRVAKIGD1270 FGMARDIYRG1286 GCAMLPVKWM1296 PPEAFMEGIF1306 TSKTDTWSFG 1316 VLLWEIFSLG1326 YMPYPSKSNQ1336 EVLEFVTSGG1346 RMDPPKNCPG1356 PVYRIMTQCW 1366 QHQPEDRPNF1376 AIILERIEYC1386 TQDPDVINTA1396 LPIEYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YPW or .YPW2 or .YPW3 or :3YPW;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.728
GLY1123
4.011
VAL1130
3.282
ALA1148
3.440
LYS1150
4.081
VAL1180
4.022
LEU1196
3.595
GLU1197
2.854
LEU1198
3.858
MET1199
2.875
|
|||||
| Ligand Name: 4-[(4-Methylpiperazin-1-Yl)methyl]-N-{3-[3-Methyl-4-({[5-(Propan-2-Yl)-1,2-Oxazol-3-Yl]carbamoyl}amino)phenyl]-1h-Pyrazol-5-Yl}benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Anaplastic Lymphoma Kinase (ALK) in complex with 5d | PDB:5IUH | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [15] |
| PDB Sequence |
NPNYSFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GEVYEGQVSG1137 PLQVAVKTLP1153 EVCSEQDELD 1163 FLMEALIISK1173 FNHQNIVRCI1183 GVSLQSLPRF1193 ILLELMAGGD1203 LKSFLRETRP 1213 RPSSLAMLDL1226 LHVARDIACG1236 CQYLEENHFI1246 HRDIAARNCL1256 LTCPGPGRVA 1266 KIGDFGMACA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL1319 WEIFSLGYMP 1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ1369 PEDRPNFAII 1379 LERIEYCTQD1389 PDVINTALPI1399 EYGPL
|
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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 .34Y or .34Y2 or .34Y3 or :334Y;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1170 or .A:1171 or .A:1174 or .A:1179 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1210 or .A:1240 or .A:1245 or .A:1247 or .A:1256 or .A:1268 or .A:1269 or .A:1270 or .A:1271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.963
VAL1130
4.304
ALA1148
3.545
LYS1150
4.069
GLU1167
2.863
ILE1170
4.792
ILE1171
3.357
PHE1174
3.640
ILE1179
4.141
VAL1180
3.487
LEU1196
3.601
GLU1197
2.786
LEU1198
3.744
|
|||||
| Ligand Name: 5-Chloro-N~2~-{5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-[(Propan-2-Yl)oxy]phenyl}-N~4~-{1-Methyl-3-[(Propan-2-Yl)sulfonyl]-1h-Pyrazol-4-Yl}pyrimidine-2,4-Diamine | Ligand Info | |||||
| Structure Description | Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine | PDB:5IMX | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [16] |
| PDB Sequence |
KEVPRKNITL
1118 IRGLGHGAFG1128 EVYEGQVSPL1145 QVAVKTLLDF1164 LMEALIISKF1174 NHQNIVRCIG 1184 VSLQSLPRFI1194 LLELMAGGDL1204 KSFLRETRPR1214 PSQPSSLAML1224 DLLHVARDIA 1234 CGCQYLEENH1244 FIHRDIAARN1254 CLLTCPGPGR1264 VAKIGDFGMA1274 RDICAMLPVK 1294 WMPPEAFMEG1304 IFTSKTDTWS1314 FGVLLWEIFS1324 LGYMPYPSKS1334 NQEVLEFVTS 1344 GGRMDPPKNC1354 PGPVYRIMTQ1364 CWQHQPEDRP1374 NFAIILERIE1384 YCTQDPDVIN 1394 TALPIE
|
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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 .CZ4 or .CZ42 or .CZ43 or :3CZ4;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1126 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1210 or .A:1253 or .A:1254 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
2.814
GLY1123
3.526
HIS1124
3.796
GLY1125
3.417
ALA1126
3.580
VAL1130
3.874
GLU1132
4.080
ALA1148
3.362
LYS1150
3.143
VAL1180
4.308
LEU1196
3.310
GLU1197
3.129
LEU1198
3.882
|
|||||
| Ligand Name: 2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide | Ligand Info | |||||
| Structure Description | Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide | PDB:5KZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [13] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVPLQVAVK1150 TLPEVCSEQD 1160 ELDFLMEALI1170 ISKFNHQNIV1180 RCIGVSLQSL1190 PRFILLELMA1200 GGDLKSFLRE 1210 TRPRPSQPSS1220 LAMLDLLHVA1230 RDIACGCQYL1240 EENHFIHRDI1250 AARNCLLTCP 1260 GPGRVAKIGD1270 FGMARDIGGC1288 AMLPVKWMPP1298 EAFMEGIFTS1308 KTDTWSFGVL 1318 LWEIFSLGYM1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH 1368 QPEDRPNFAI1378 ILERIEYCTQ1388 DPDVINTALP1398 IEY
|
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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 .6YL or .6YL2 or .6YL3 or :36YL;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.620
GLY1123
3.780
HIS1124
3.576
GLY1125
3.536
VAL1130
3.713
ALA1148
3.387
LYS1150
3.782
VAL1180
4.196
LEU1196
3.743
GLU1197
2.880
LEU1198
3.759
|
|||||
| Ligand Name: N-(4-Chlorophenyl)-5-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-1,3-Benzoxazol-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of the R1275Q anaplastic lymphoma kinase catalytic domain in complex with a benzoxazole inhibitor | PDB:4FNY | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [17] |
| PDB Sequence |
SSISDLKEVP
1112 RKNITLIRGL1122 GHGEVYEGQV1135 SGPLQVAVKT1151 LPEVCSEQDE1161 LDFLMEALII 1171 SKFNHQNIVR1181 CIGVSLQSLP1191 RFILLELMAG1201 GDLKSFLRET1211 RPRPSLAMLD 1225 LLHVARDIAC1235 GCQYLEENHF1245 IHRDIAARNC1255 LLTCPGPGRV1265 AKIGDFCAML 1291 PVKWMPPEAF1301 MEGIFTSKTD1311 TWSFGVLLWE1321 IFSLGYMPYP1331 SKSNQEVLEF 1341 VTSGGRMDPP1351 KNCPGPVYRI1361 MTQCWQHQPE1371 DRPNFAIILE1381 RIEYCTQDPD 1391 VINTALPIEY1401 GPL
|
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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 .I3K or .I3K2 or .I3K3 or :3I3K;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1171 or .A:1174 or .A:1179 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1240 or .A:1245 or .A:1247 or .A:1256 or .A:1268 or .A:1269 or .A:1270 or .A:1271; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.879
GLY1123
4.583
VAL1130
3.784
ALA1148
3.386
LYS1150
4.222
GLU1167
2.967
ILE1171
3.328
PHE1174
3.982
ILE1179
4.073
VAL1180
4.633
LEU1196
3.372
GLU1197
3.118
LEU1198
3.964
|
|||||
| Ligand Name: (3s)-N-[3-(Trifluoromethoxy)benzyl]-1-{2-[(3,4,5-Trimethoxyphenyl)amino]pyrimidin-4-Yl}piperidine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human anaplastic lymphoma kinase in complex with piperidine-carboxamide inhibitor 2 | PDB:4FNZ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [17] |
| PDB Sequence |
NPNYSFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 SGSPLQVAVK1150 TLPEVCSEQD 1160 ELDFLMEALI1170 ISKFNHQNIV1180 RCIGVSLQSL1190 PRFILLELMA1200 GGDLKSFLRE 1210 TRPRPSQPSS1220 LAMLDLLHVA1230 RDIACGCQYL1240 EENHFIHRDI1250 AARNCLLTCP 1260 GPGRVAKIGD1270 FGCAMLPVKW1295 MPPEAFMEGI1305 FTSKTDTWSF1315 GVLLWEIFSL 1325 GYMPYPSKSN1335 QEVLEFVTSG1345 GRMDPPKNCP1355 GPVYRIMTQC1365 WQHQPEDRPN 1375 FAIILERIEY1385 CTQDPDVINT1395 ALPIEYG
|
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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 .NZF or .NZF2 or .NZF3 or :3NZF;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1171 or .A:1174 or .A:1179 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1240 or .A:1245 or .A:1247 or .A:1256 or .A:1268 or .A:1269 or .A:1270 or .A:1271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
2.960
GLY1123
4.881
VAL1130
3.878
ALA1148
3.399
LYS1150
2.961
GLU1167
3.893
ILE1171
3.548
PHE1174
3.670
ILE1179
3.405
VAL1180
3.382
LEU1196
3.749
GLU1197
3.172
LEU1198
4.038
|
|||||
| Ligand Name: 2-Mercaptoethanesulfonic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human ALK with a covalent modification | PDB:4TT7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [18] |
| PDB Sequence |
MNYCFAGKTS
1103 SISDLKEVPR1113 KNITLIRGLG1123 GEVYEGQVSP1144 LQVAVKTLPE1154 VCSEQDELDF 1164 LMEALIISKF1174 NHQNIVRCIG1184 VSLQSLPRFI1194 LLELMAGGDL1204 KSFLRETRPR 1214 PSSLAMLDLL1227 HVARDIACGC1237 QYLEENHFIH1247 RDIAARNCLL1257 TCPGPGRVAK 1267 IGDFGMARDI1277 YRASRKGGCA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL 1319 WEIFSLGYMP1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ 1369 PEDRPNFAII1379 LERIEYCTQD1389 PDVINTALPI1399 E
|
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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 .COM or .COM2 or .COM3 or :3COM;style chemicals stick;color identity;select .A:1128 or .A:1152 or .A:1153 or .A:1155 or .A:1156 or .A:1160 or .A:1176 or .A:1231 or .A:1235 or .A:1238 or .A:1380; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3-methyl-1H-pyrazol-5-yl)pyridine | Ligand Info | |||||
| Structure Description | hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine | PDB:7JYT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| PDB Sequence |
NYCFAGKTSS
1104 ISDLKEVPRK1114 NITLIRGLGV1130 YEGQVSPLQV1147 AVKTLPEVCS1157 EQDELDFLME 1167 ALIISKFNHQ1177 NIVRCIGVSL1187 QSLPRFILLE1197 LMAGGDLKSF1207 LRETRPRPSL 1221 AMLDLLHVAR1231 DIACGCQYLE1241 ENHFIHRDIA1251 ARNCLLTCPG1261 PGRVAKIGDF 1271 GMARDIYGGC1288 AMLPVKWMPP1298 EAFMEGIFTS1308 KTDTWSFGVL1318 LWEIFSLGYM 1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH1368 QPEDRPNFAI 1378 ILERIEYCTQ1388 DPDVINTALP1398 I
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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 .VRM or .VRM2 or .VRM3 or :3VRM;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1256 or .A:1269; 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-(3-chlorophenyl)-5-methyl-1H-pyrazole | Ligand Info | |||||
| Structure Description | hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole | PDB:7JYS | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [19] |
| PDB Sequence |
NYCFAGKTSS
1104 ISDLKEVPRK1114 NITLIRGLGV1130 YEGQVSPLQV1147 AVKTLPEVCS1157 EQDELDFLME 1167 ALIISKFNHQ1177 NIVRCIGVSL1187 QSLPRFILLE1197 LMAGGDLKSF1207 LRETRPRPSL 1221 AMLDLLHVAR1231 DIACGCQYLE1241 ENHFIHRDIA1251 ARNCLLTCPG1261 PGRVAKIGDF 1271 GMARDIYGGC1288 AMLPVKWMPP1298 EAFMEGIFTS1308 KTDTWSFGVL1318 LWEIFSLGYM 1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH1368 QPEDRPNFAI 1378 ILERIEYCTQ1388 DPDVINTALP1398 I
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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 .VTD or .VTD2 or .VTD3 or :3VTD;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1256 or .A:1269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | Ligand Info | |||||
| Structure Description | hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | PDB:6E0R | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [20] |
| PDB Sequence |
AGKTSSISDL
1108 KEVPRKNITL1118 IRGLGHGVYE1132 GQVSPLQVAV1149 KTLPEVCSEQ1159 DELDFLMEAL 1169 IISKFNHQNI1179 VRCIGVSLQS1189 LPRFILLELM1199 AGGDLKSFLR1209 ETRPRPSQPS 1219 SLAMLDLLHV1229 ARDIACGCQY1239 LEENHFIHRD1249 IAARNCLLTC1259 PGPGRVAKIG 1269 DFGMARDIYM1290 LPVKWMPPEA1300 FMEGIFTSKT1310 DTWSFGVLLW1320 EIFSLGYMPY 1330 PSKSNQEVLE1340 FVTSGGRMDP1350 PKNCPGPVYR1360 IMTQCWQHQP1370 EDRPNFAIIL 1380 ERIEYCTQDP1390 DVINTALPI
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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 .HKJ or .HKJ2 or .HKJ3 or :3HKJ;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.254
GLY1123
4.421
HIS1124
3.631
VAL1130
3.769
ALA1148
3.758
VAL1180
4.974
LEU1196
4.118
GLU1197
2.831
LEU1198
3.939
MET1199
2.828
|
|||||
| Ligand Name: 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile | Ligand Info | |||||
| Structure Description | hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine | PDB:7JYR | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [19] |
| PDB Sequence |
NYCFAGKTSS
1104 ISDLKEVPRK1114 NITLIRGLGH1124 GAFGEVYEGQ1134 VSPLQVAVKT1151 LPEVCSEQDE 1161 LDFLMEALII1171 SKFNHQNIVR1181 CIGVSLQSLP1191 RFILLELMAG1201 GDLKSFLRET 1211 RPRPSLAMLD1225 LLHVARDIAC1235 GCQYLEENHF1245 IHRDIAARNC1255 LLTCPGPGRV 1265 AKIGDFGMAR1275 DIYGGCAMLP1292 VKWMPPEAFM1302 EGIFTSKTDT1312 WSFGVLLWEI 1322 FSLGYMPYPS1332 KSNQEVLEFV1342 TSGGRMDPPK1352 NCPGPVYRIM1362 TQCWQHQPED 1372 RPNFAIILER1382 IEYCTQDPDV1392 INTALPI
|
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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 .VTA or .VTA2 or .VTA3 or :3VTA;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
2.997
GLY1123
3.744
HIS1124
3.958
VAL1130
2.668
ALA1148
3.094
LYS1150
4.547
VAL1180
4.121
LEU1196
3.216
GLU1197
2.668
LEU1198
2.840
MET1199
2.147
|
|||||
| Ligand Name: 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine | Ligand Info | |||||
| Structure Description | hALK in complex with ((1S,2S)-1-(2,4-difluorophenyl)-2-(2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy)cyclopropyl)methanamine | PDB:7JY4 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [19] |
| PDB Sequence |
YCFAGKTSSI
1105 SDLKEVPRKN1115 ITLIRGLGHG1125 AFGEVYEGQV1135 SPLQVAVKTL1152 PEVCSEQDEL 1162 DFLMEALIIS1172 KFNHQNIVRC1182 IGVSLQSLPR1192 FILLELMAGG1202 DLKSFLRETR 1212 PRPSQPSSLA1222 MLDLLHVARD1232 IACGCQYLEE1242 NHFIHRDIAA1252 RNCLLTCPGP 1262 GRVAKIGDFG1272 MARDIYGGCA1289 MLPVKWMPPE1299 AFMEGIFTSK1309 TDTWSFGVLL 1319 WEIFSLGYMP1329 YPSKSNQEVL1339 EFVTSGGRMD1349 PPKNCPGPVY1359 RIMTQCWQHQ 1369 PEDRPNFAII1379 LERIEYCTQD1389 PDVINTALPI1399
|
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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 .W47 or .W472 or .W473 or :3W47;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1130 or .A:1148 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270 or .A:1309 or .A:1360 or .A:1361 or .A:1364 or .A:1367 or .A:1371 or .A:1372 or .A:1373 or .A:1374 or .A:1378 or .A:1379 or .A:1382; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
2.889
GLY1123
3.975
HIS1124
2.723
GLY1125
4.645
VAL1130
3.043
ALA1148
3.235
VAL1180
4.266
LEU1196
3.345
GLU1197
2.706
LEU1198
2.498
MET1199
2.370
ALA1200
2.661
GLY1201
3.940
GLY1202
2.837
ASP1203
2.947
ARG1253
3.056
ASN1254
2.965
|
|||||
| Ligand Name: [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | Ligand Info | |||||
| Structure Description | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | PDB:6EBW | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [20] |
| PDB Sequence |
YCFTSSISDL
1108 KEVPRKNITL1118 IRGLGHFGEV1130 YEGQVSSPLQ1146 VAVKTLPEVC1156 SEQDELDFLM 1166 EALIISKFNH1176 QNIVRCIGVS1186 LQSLPRFILL1196 ELMAGGDLKS1206 FLRETRPRPP 1218 SSLAMLDLLH1228 VARDIACGCQ1238 YLEENHFIHR1248 DIAARNCLLT1258 CPGPGRVAKI 1268 GDFGMARDLP1292 VKWMPPEAFM1302 EGIFTSKTDT1312 WSFGVLLWEI1322 FSLGYMPYPS 1332 KSNQEVLEFV1342 TSGGRMDPPK1352 NCPGPVYRIM1362 TQCWQHQPED1372 RPNFAIILER 1382 IEYCTQDPDV1392 INTALPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3Y or .J3Y2 or .J3Y3 or :3J3Y;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1132 or .A:1148 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.805
GLY1123
3.994
HIS1124
3.726
VAL1130
4.004
GLU1132
4.255
ALA1148
3.582
VAL1180
4.659
LEU1196
3.867
GLU1197
2.822
LEU1198
4.083
|
|||||
| Ligand Name: N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | Ligand Info | |||||
| Structure Description | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | PDB:6EDL | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [20] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGEVYEGQV1135 SSPLQVAVKT1151 LPEVCSEQDE 1161 LDFLMEALII1171 SKFNHQNIVR1181 CIGVSLQSLP1191 RFILLELMAG1201 GDLKSFLRET 1211 RPRPSQPSSL1221 AMLDLLHVAR1231 DIACGCQYLE1241 ENHFIHRDIA1251 ARNCLLTCPG 1261 PGRVAKIGDF1271 CAMLPVKWMP1297 PEAFMEGIFT1307 SKTDTWSFGV1317 LLWEIFSLGY 1327 MPYPSKSNQE1337 VLEFVTSGGR1347 MDPPKNCPGP1357 VYRIMTQCWQ1367 HQPEDRPNFA 1377 IILERIEYCT1387 QDPDVINTAL1397 PI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4M or .J4M2 or .J4M3 or :3J4M;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1130 or .A:1148 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one | Ligand Info | |||||
| Structure Description | Anaplastic Lymphoma Kinase with a novel carboline inhibitor | PDB:8ARJ | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [21] |
| PDB Sequence |
SSISDLKEVP
1112 RKNITLIRGL1122 GHEVYEGQVP1144 LQVAVKTLPE1154 VCSEQDELDF1164 LMEALIISKF 1174 NHQNIVRCIG1184 VSLQSLPRFI1194 LLELMAGGDL1204 KSFLRETRPR1214 PSQSLAMLDL 1226 LHVARDIACG1236 CQYLEENHFI1246 HRDIAARNCL1256 LTCPGPGRVA1266 KIGDFGMARD 1276 IGGCAMLPVK1294 WMPPEAFMEG1304 IFTSKTDTWS1314 FGVLLWEIFS1324 LGYMPYPSKS 1334 NQEVLEFVTS1344 GGRMDPPKNC1354 PGPVYRIMTQ1364 CWQHQPEDRP1374 NFAIILERIE 1384 YCTQDPDVIN1394 TALPI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NRR or .NRR2 or .NRR3 or :3NRR;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1130 or .A:1148 or .A:1150 or .A:1167 or .A:1171 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1207 or .A:1210 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270 or .A:1271; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
2.405
GLY1123
4.404
VAL1130
3.005
ALA1148
2.833
LYS1150
2.008
GLU1167
4.307
ILE1171
4.399
VAL1180
3.262
LEU1196
2.287
GLU1197
1.973
LEU1198
2.675
MET1199
1.921
ALA1200
3.536
|
|||||
| Ligand Name: 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone | Ligand Info | |||||
| Structure Description | A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain | PDB:7BTT | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [22] |
| PDB Sequence |
NPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSPSPLQV1147 AVKTLPEVCS 1157 EQDELDFLME1167 ALIISKFNHQ1177 NIVRCIGVSL1187 QSLPRFILLE1197 LMAGGDLKSF 1207 LRETRPRPSQ1217 PSSLAMLDLL1227 HVARDIACGC1237 QYLEENHFIH1247 RDIAARNCLL 1257 TCPGPGRVAK1267 IGDFGMARDI1277 YRAGYYRKGG1287 CAMLPVKWMP1297 PEAFMEGIFT 1307 SKTDTWSFGV1317 LLWEIFSLGY1327 MPYPSKSNQE1337 VLEFVTSGGR1347 MDPPKNCPGP 1357 VYRIMTQCWQ1367 HQPEDRPNFA1377 IILERIEYCT1387 QDPDVINTAL1397 PIEY |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F8R or .F8R2 or .F8R3 or :3F8R;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1125 or .A:1126 or .A:1130 or .A:1132 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1202 or .A:1203 or .A:1206 or .A:1253 or .A:1254 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.474
GLY1123
3.904
HIS1124
3.511
GLY1125
3.382
ALA1126
4.373
VAL1130
3.814
GLU1132
3.921
ALA1148
3.505
LYS1150
4.249
VAL1180
4.005
LEU1196
3.461
GLU1197
3.250
|
|||||
| Ligand Name: N-[5-(3,5-Difluorobenzyl)-1h-Indazol-3-Yl]-2-[(4-Hydroxycyclohexyl)amino]-4-(4-Methylpiperazin-1-Yl) Benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the ALK kinase domain in complex with Cmpd 17 | PDB:5FTQ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [4] |
| PDB Sequence |
GPNYCFAGKT
1102 SSISDLKEVP1112 RKNITLIRGL1122 GHGAFGEVYE1132 GQVSPLQVAV1149 KTLPEVCSEQ 1159 DELDFLMEAL1169 IISKFNHQNI1179 VRCIGVSLQS1189 LPRFILLELM1199 AGGDLKSFLR 1209 ETRPRPSQPS1219 SLAMLDLLHV1229 ARDIACGCQY1239 LEENHFIHRD1249 IAARNCLLTC 1259 PGPGRVAKIG1269 DFGMARDIYR1279 CAMLPVKWMP1297 PEAFEGIFTS1308 KTDTWSFGVL 1318 LWEIFSLGYM1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH 1368 QPEDRPNFAI1378 ILERIEYCTQ1388 DPDVINTALP1398 IEY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U4W or .U4W2 or .U4W3 or :3U4W;style chemicals stick;color identity;select .A:1122 or .A:1123 or .A:1124 or .A:1127 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1206 or .A:1210 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.644
GLY1123
3.793
HIS1124
4.069
PHE1127
3.342
VAL1130
3.470
ALA1148
3.316
LYS1150
4.109
VAL1180
4.864
LEU1196
3.672
GLU1197
2.719
LEU1198
3.700
MET1199
2.791
|
|||||
| Ligand Name: 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium | Ligand Info | |||||
| Structure Description | Structure of Human Anaplastic Lymphoma Kinase in complex with PHA- E429 | PDB:2XBA | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [9] |
| PDB Sequence |
NYCFAGKTSS
1104 ISDLKEVPRK1114 NITLIRGLVY1131 EGQVSPLQVA1148 VKTLPEVCSE1158 QDELDFLMEA 1168 LIISKFNHQN1178 IVRCIGVSLQ1188 SLPRFILLEL1198 MAGGDLKSFL1208 RETRPRPSQP 1218 SSLAMLDLLH1228 VARDIACGCQ1238 YLEENHFIHR1248 DIAARNCLLT1258 CPGPGRVAKI 1268 GDFGMARDIY1278 AMLPVKWMPP1298 EAFMEGIFTS1308 KTDTWSFGVL1318 LWEIFSLGYM 1328 PYPSKSNQEV1338 LEFVTSGGRM1348 DPPKNCPGPV1358 YRIMTQCWQH1368 QPEDRPNFAI 1378 ILERIEYCTQ1388 DPDVINTALP1398 IEYG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .571 or .5712 or .5713 or :3571;style chemicals stick;color identity;select .A:1122 or .A:1130 or .A:1148 or .A:1150 or .A:1180 or .A:1196 or .A:1197 or .A:1198 or .A:1199 or .A:1200 or .A:1201 or .A:1202 or .A:1203 or .A:1210 or .A:1253 or .A:1254 or .A:1255 or .A:1256 or .A:1269 or .A:1270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU1122
3.927
VAL1130
4.125
ALA1148
3.273
LYS1150
3.290
VAL1180
4.803
LEU1196
3.705
GLU1197
2.647
LEU1198
3.658
MET1199
2.724
ALA1200
3.349
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The ALK inhibitor ceritinib overcomes crizotinib resistance in non-small cell lung cancer. Cancer Discov. 2014 Jun;4(6):662-673. | ||||
| REF 2 | CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant. Cancer Cell. 2011 May 17;19(5):679-90. | ||||
| REF 3 | Design of potent and selective inhibitors to overcome clinical anaplastic lymphoma kinase mutations resistant to crizotinib. J Med Chem.> 2014 Feb 27;57(4):1170-87. | ||||
| REF 4 | Discovery of Entrectinib: A New 3-Aminoindazole As a Potent Anaplastic Lymphoma Kinase (ALK), c-ros Oncogene 1 Kinase (ROS1), and Pan-Tropomyosin Receptor Kinases (Pan-TRKs) inhibitor. J Med Chem. 2016 Apr 14;59(7):3392-408. | ||||
| REF 5 | Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase. J Med Chem. 2016 May 26;59(10):4948-64. | ||||
| REF 6 | The discovery and optimization of a novel class of potent, selective, and orally bioavailable anaplastic lymphoma kinase (ALK) inhibitors with potential utility for the treatment of cancer. J Med Chem. 2012 Jul 26;55(14):6523-40. | ||||
| REF 7 | Resensitization to Crizotinib by the Lorlatinib ALK Resistance Mutation L1198F. N Engl J Med. 2016 Jan 7;374(1):54-61. | ||||
| REF 8 | Crystal structure of the ALK (anaplastic lymphoma kinase) catalytic domain. Biochem J. 2010 Sep 15;430(3):425-37. | ||||
| REF 9 | Crystal structures of anaplastic lymphoma kinase in complex with ATP competitive inhibitors. Biochemistry. 2010 Aug 17;49(32):6813-25. | ||||
| REF 10 | Discovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: wild type and mutant (L1196M) active compounds with unique binding mode. Bioorg Med Chem Lett. 2013 Sep 1;23(17):4911-8. | ||||
| REF 11 | Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors. Bioorg Med Chem Lett. 2016 Feb 1;26(3):1090-1096. | ||||
| REF 12 | Rapid development of piperidine carboxamides as potent and selective anaplastic lymphoma kinase inhibitors. J Med Chem. 2012 Feb 23;55(4):1698-705. | ||||
| REF 13 | Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations. J Med Chem. 2014 Jun 12;57(11):4720-44. | ||||
| REF 14 | Analysis of lorlatinib analogs reveals a roadmap for targeting diverse compound resistance mutations in ALK-positive lung cancer. Nat Cancer. 2022 Jun;3(6):710-722. | ||||
| REF 15 | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK). J Med Chem. 2016 Apr 28;59(8):3906-19. | ||||
| REF 16 | Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors. Bioorg Med Chem Lett. 2016 Apr 15;26(8):1910-8. | ||||
| REF 17 | The R1275Q neuroblastoma mutant and certain ATP-competitive inhibitors stabilize alternative activation loop conformations of anaplastic lymphoma kinase. J Biol Chem. 2012 Oct 26;287(44):37447-57. | ||||
| REF 18 | Novel covalent modification of human anaplastic lymphoma kinase (ALK) and potentiation of crizotinib-mediated inhibition of ALK activity by BNP7787. Onco Targets Ther. 2015 Feb 4;8:375-83. | ||||
| REF 19 | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. ACS Omega. 2020 Nov 30;5(49):31984-32001. | ||||
| REF 20 | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J Med Chem. 2019 May 23;62(10):4915-4935. | ||||
| REF 21 | Discovery of Novel Alpha-Carboline Inhibitors of the Anaplastic Lymphoma Kinase. ACS Omega. 2022 May 11;7(20):17083-17097. | ||||
| REF 22 | A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain | ||||
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