Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T53389 | Target Info | |||
| Target Name | TGF-beta receptor type I (TGFBR1) | ||||
| Synonyms | Type I TGFbeta receptor kinase; Transforming growth factor-beta receptor type I; TbetaRI; TbetaR-I; TGFR-1; TGF-beta type I receptor; TGF-beta receptor type-1; Serine/threonine-protein kinase receptor R4; SKR4; Activin receptor-like kinase 5; Activin A receptor type II-like protein kinase of 53kD; ALK5; ALK-5 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TGFBR1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: SB-431542 | Ligand Info | |||||
| Structure Description | TGF-beta Receptor type 1 in complex with SB431542 | PDB:3TZM | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
TIARTIVLQE
209 SIGKGRFGEV219 WRGKWRGEEV229 AVKIFSSREE239 RSWFREAEIY249 QTVMLRHENI 259 LGFIAADNKD269 NGTWTQLWLV279 SDYHEHGSLF289 DYLNRYTVTV299 EGMIKLALST 309 ASGLAHLHME319 IVGTQGKPAI329 AHRDLKSKNI339 LVKKNGTCCI349 ADLGLAVRHD 359 SATDTIDIAP369 RVGTKRYMAP381 EVLDDSINMK391 HFESFKRADI401 YAMGLVFWEI 411 ARRCSIGGIH421 EDYQLPYYDL431 VPSDPSVEEM441 RKVVCEQKLR451 PNIPNRWQSC 461 EALRVMAKIM471 RECWYANGAA481 RLTALRIKKT491 LSQLS
|
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|
|
ILE211
3.642
LYS213
4.467
GLY214
3.653
ARG215
3.814
VAL219
4.020
ALA230
3.283
VAL231
4.181
LYS232
3.091
GLU245
3.973
TYR249
4.592
LEU260
3.818
LEU278
3.542
VAL279
4.200
|
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| Ligand Name: HTS-466284 | Ligand Info | |||||
| Structure Description | Crystal Structure of TGF-beta receptor I kinase with inhibitor | PDB:1PY5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
TIARTIVLQE
209 SIGKGRFGEV219 WRGKWRGEEV229 AVKIFSSREE239 RSWFREAEIY249 QTVMLRHENI 259 LGFIAADNKD269 NGTWTQLWLV279 SDYHEHGSLF289 DYLNRYTVTV299 EGMIKLALST 309 ASGLAHLHME319 IVGTQGKPAI329 AHRDLKSKNI339 LVKKNGTCCI349 ADLGLAVRHD 359 SATDTIDIAP369 NHRVGTKRYM379 APEVLDDSIN389 MKHFESFKRA399 DIYAMGLVFW 409 EIARRCSIGG419 IHEDYQLPYY429 DLVPSDPSVE439 EMRKVVCEQK449 LRPNIPNRWQ 459 SCEALRVMAK469 IMRECWYANG479 AARLTALRIK489 KTLSQLSQQE499 G |
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|
|
ILE211
3.173
VAL219
3.784
ALA230
3.469
VAL231
3.670
LYS232
3.567
GLU245
4.005
TYR249
4.751
LEU260
3.532
LEU278
3.148
VAL279
4.174
|
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| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F,S280T, Y282F,S287N,A350C,L352F) IN COMPLEX WITH STAUROSPORINE | PDB:5E8X | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [3] |
| PDB Sequence |
TIARDIVLQE
209 SVGKGRFGEV219 WRGKWRGEEV229 AVKIFSSREE239 RSWFREAEIF249 QTVMLRHENI 259 LGFIAADNKD269 NGTWTQLWLV279 TDFHEHGNLF289 DYLNRYTVTV299 EGMIKLALST 309 ASGLAHLHME319 IVGTQGKPAI329 AHRDLKSKNI339 LVKKNGTCCI349 CDFGLAVRHD 359 SATDTIDIAP369 NHRVGTKRYM379 APEVLDDSIN389 MKHFESFKRA399 DIYAMGLVFW 409 EIARRCSIGG419 IHEDYQLPYY429 DLVPSDPSVE439 EMRKVVCEQK449 LRPNIPNRWQ 459 SCEALRVMAK469 IMRECWYANG479 AARLTALRIK489 KTLSQLSQQE499 GIKM |
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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:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:219 or .A:230 or .A:232 or .A:245 or .A:260 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:290 or .A:337 or .A:338 or .A:339 or .A:340 or .A:350 or .A:351 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL211
2.589
GLY212
3.149
LYS213
2.727
GLY214
3.088
ARG215
4.886
VAL219
3.016
ALA230
3.245
LYS232
2.707
GLU245
3.089
LEU260
2.760
THR280
2.930
ASP281
1.934
PHE282
3.156
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one | Ligand Info | |||||
| Structure Description | Crystal structure of TGFbRI complexed with a pyrazolone inhibitor | PDB:3KCF | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [4] |
| PDB Sequence |
ISEGTTLKDL
180 IYDMTTSGSG190 SGLPLLVQRT200 IARTIVLQES210 IGKGRFGEVW220 RGKWRGEEVA 230 VKIFSSREER240 SWFREAEIYQ250 TVMLRHENIL260 GFIAADNKDN270 GTWTQLWLVS 280 DYHEHGSLFD290 YLNRYTVTVE300 GMIKLALSTA310 SGLAHLHMEI320 VGTQGKPAIA 330 HRDLKSKNIL340 VKKNGTCCIA350 DLGLAVRHDS360 ATDTIDINHR372 VGTKRYMAPE 382 VLDDSINMKH392 FESFKRADIY402 AMGLVFWEIA412 RRCSIGGIHE422 DYQLPYYDLV 432 PSDPSVEEMR442 KVVCEQKLRP452 NIPNRWQSCE462 ALRVMAKIMR472 ECWYANGAAR 482 LTALRIKKTL492 SQLSQQEG
|
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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 .JZO or .JZO2 or .JZO3 or :3JZO;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.400
VAL219
3.849
ALA230
3.578
VAL231
3.922
LYS232
2.696
GLU245
3.568
TYR249
3.715
LEU260
3.484
PHE262
3.418
LEU278
3.686
VAL279
3.824
SER280
3.423
|
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| Ligand Name: N-(5-(5-Fluoro-6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of TGFbRI complexed with a 2-aminoimidazole inhibitor | PDB:3FAA | ||||
| Method | X-ray diffraction | Resolution | 3.35 Å | Mutation | No | [5] |
| PDB Sequence |
ISEGTTLKDL
180 IYDMTTSGSG190 SGLPLLVQRT200 IARTIVLQES210 IGKGRFGEVW220 RGKWRGEEVA 230 VKIFSSREER240 SWFREAEIYQ250 TVMLRHENIL260 GFIAADNKDN270 GTWTQLWLVS 280 DYHEHGSLFD290 YLNRYTVTVE300 GMIKLALSTA310 SGLAHLHMEI320 VGTQGKPAIA 330 HRDLKSKNIL340 VKKNGTCCIA350 DLGLAVRHDS360 ATDTIDINHR372 VGTKRYMAPE 382 VLDDSINMKH392 FESFKRADIY402 AMGLVFWEIA412 RRCSIGGIHE422 DYQLPYYDLV 432 PSDPSVEEMR442 KVVCEQKLRP452 NIPNRWQSCE462 ALRVMAKIMR472 ECWYANGAAR 482 LTALRIKKTL492 SQLSQQEG
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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 .55F or .55F2 or .55F3 or :355F;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:264 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:337 or .A:338 or .A:340 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.176
VAL219
4.164
ALA230
3.540
VAL231
4.507
LYS232
2.901
GLU245
3.598
TYR249
3.626
LEU260
3.870
PHE262
4.730
ALA264
4.983
LEU278
3.086
|
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| Ligand Name: (Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of TGFbRI complexed with an indolinone inhibitor | PDB:2X7O | ||||
| Method | X-ray diffraction | Resolution | 3.70 Å | Mutation | No | [6] |
| PDB Sequence |
ISEGTTLKDL
180 IYDMTTSGSG190 SGLPLLVQRT200 IARTIVLQES210 IGKGRFGEVW220 RGKWRGEEVA 230 VKIFSSREER240 SWFREAEIYQ250 TVMLRHENIL260 GFIAADNKDN270 GTWTQLWLVS 280 DYHEHGSLFD290 YLNRYTVTVE300 GMIKLALSTA310 SGLAHLHMEI320 VGTQGKPAIA 330 HRDLKSKNIL340 VKKNGTCCIA350 DLGLAVRHDS360 ATDTIDIAPN370 HRVGTKRYMA 380 PEVLDDSINM390 KHFESFKRAD400 IYAMGLVFWE410 IARRCSIGGI420 HEDYQLPYYD 430 LVPSDPSVEE440 MRKVVCEQKL450 RPNIPNRWQS460 CEALRVMAKI470 MRECWYANGA 480 ARLTALRIKK490 TLSQLSQQEG500
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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 .ZOP or .ZOP2 or .ZOP3 or :3ZOP;style chemicals stick;color identity;select .A:211 or .A:212 or .A:213 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:290 or .A:294 or .A:337 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE211
3.559
GLY212
3.534
LYS213
4.100
VAL219
3.580
ALA230
3.491
VAL231
4.511
LYS232
3.488
GLU245
3.372
TYR249
4.144
LEU260
3.455
PHE262
4.416
LEU278
3.520
VAL279
4.579
SER280
3.101
|
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| Ligand Name: 3-Amino-6-[4-(2-Hydroxyethyl)phenyl]-N-[4-(Morpholin-4-Yl)pyridin-3-Yl]pyrazine-2-Carboxamide | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 3-AMINO-6-[4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE | PDB:5E8Z | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | Yes | [3] |
| PDB Sequence |
GHMTIARDIV
206 LQESIGKGRF216 GEVWRGKWRG226 EEVAVKIFSS236 REERSWFREA246 EIYQTVMLRH 256 ENILGFIAAD266 NKDNGTWTQL276 WLVSDYHEHG286 SLFDYLNRYT296 VTVEGMIKLA 306 LSTASGLAHL316 HMEIVGTQGK326 PAIAHRDLKS336 KNILVKKNGT346 CCIADLGLAV 356 RHDSATDTID366 IAPNHRVGTK376 RYMAPEVLDD386 SINMKHFESF396 KRADIYAMGL 406 VFWEIARRCS416 IGGIHEDYQL426 PYYDLVPSDP436 SVEEMRKVVC446 EQKLRPNIPN 456 RWQSCEALRV466 MAKIMRECWY476 ANGAARLTAL486 RIKKTLSQLS496 QQE |
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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 .5L4 or .5L42 or .5L43 or :35L4;style chemicals stick;color identity;select .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:219 or .A:230 or .A:232 or .A:245 or .A:260 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:290 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER210
4.980
ILE211
2.526
GLY212
3.548
LYS213
2.755
GLY214
3.231
ARG215
4.490
VAL219
3.902
ALA230
3.406
LYS232
3.020
GLU245
4.923
LEU260
2.928
SER280
2.977
ASP281
1.997
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | PDB:5QIK | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [7] |
| PDB Sequence |
GHMTIARDIV
206 LQESIGKGRF216 GEVWRGKWRG226 EEVAVKIFSS236 REERSWFREA246 EIYQTVMLRH 256 ENILGFIAAD266 NKDNGTWTQL276 WLVSDYHEHG286 SLFDYLNRYT296 VTVEGMIKLA 306 LSTASGLAHL316 HMEIVGTQGK326 PAIAHRDLKS336 KNILVKKNGT346 CCIADLGLAV 356 RHDSATDTID366 IAPNHRVGTK376 RYMAPEVLDD386 SINMKHFESF396 KRADIYAMGL 406 VFWEIARRCS416 IGGIHEDYQL426 PYYDLVPSDP436 SVEEMRKVVC446 EQKLRPNIPN 456 RWQSCEALRV466 MAKIMRECWY476 ANGAARLTAL486 RIKKTLSQLS496 QQE |
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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 .J2M or .J2M2 or .J2M3 or :3J2M;style chemicals stick;color identity;select .A:211 or .A:213 or .A:214 or .A:215 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:290 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.691
LYS213
2.769
GLY214
2.950
ARG215
3.764
VAL219
2.826
ALA230
2.860
VAL231
3.304
LYS232
2.717
GLU245
4.613
TYR249
4.406
LEU260
3.318
LEU278
3.493
VAL279
3.941
SER280
3.242
|
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| Ligand Name: N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | PDB:6B8Y | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [8] |
| PDB Sequence |
HMTIARDIVL
207 QESIGKGRFG217 EVWRGKWRGE227 EVAVKIFSSR237 EERSWFREAE247 IYQTVMLRHE 257 NILGFIAADN267 KDNGTWTQLW277 LVSDYHEHGS287 LFDYLNRYTV297 TVEGMIKLAL 307 STASGLAHLH317 MEIVGTQGKP327 AIAHRDLKSK337 NILVKKNGTC347 CIADLGLAVR 357 HDSATDTIDI367 APNHRVGTKR377 YMAPEVLDDS387 INMKHFESFK397 RADIYAMGLV 407 FWEIARRCSI417 GGIHEDYQLP427 YYDLVPSDPS437 VEEMRKVVCE447 QKLRPNIPNR 457 WQSCEALRVM467 AKIMRECWYA477 NGAARLTALR487 IKKTLSQLSQ497 QEGIK |
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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 .D0A or .D0A2 or .D0A3 or :3D0A;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.390
VAL219
3.105
ALA230
2.478
VAL231
3.034
LYS232
3.158
GLU245
3.220
TYR249
3.009
LEU260
3.559
PHE262
3.282
LEU278
2.820
VAL279
2.959
SER280
3.129
|
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| Ligand Name: 6-(4-(3-Chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazine-3-carbonitrile | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[4-(3-CHLORO-4-FLUOROPHENYL)-1-(2-HYDROXYETHYL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-B]PYRIDAZINE-3-CARBONITRILE | PDB:5QU0 | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | Yes | [9] |
| PDB Sequence |
GHMTIARDIV
206 LQESIGKGRF216 GEVWRGKWRG226 EEVAVKIFSS236 REERSWFREA246 EIYQTVMLRH 256 ENILGFIAAD266 NKDNGTWTQL276 WLVSDYHEHG286 SLFDYLNRYT296 VTVEGMIKLA 306 LSTASGLAHL316 HMEIVGTQGK326 PAIAHRDLKS336 KNILVKKNGT346 CCIADLGLAV 356 RHDSATDTID366 IAPNHRVGTK376 RYMAPEVLDD386 SINMKHFESF396 KRADIYAMGL 406 VFWEIARRCS416 IGGIHEDYQL426 PYYDLVPSDP436 SVEEMRKVVC446 EQKLRPNIPN 456 RWQSCEALRV466 MAKIMRECWY476 ANGAARLTAL486 RIKKTLSQLS496 QQEGIK |
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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 .QMV or .QMV2 or .QMV3 or :3QMV;style chemicals stick;color identity;select .A:211 or .A:212 or .A:214 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:290 or .A:337 or .A:338 or .A:339 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.395
GLY212
4.925
GLY214
3.860
VAL219
3.050
ALA230
2.573
VAL231
3.106
LYS232
2.913
GLU245
4.435
TYR249
3.349
LEU260
3.017
PHE262
3.956
LEU278
2.961
VAL279
2.951
SER280
3.145
|
|||||
| Ligand Name: 6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 6-[1-(2,2-DIFLUOROETHYL)-4-(6-METHYLPYRIDIN-2-YL)-1H-IMIDAZOL-5-YL]IMIDAZO[1,2-A]PYRIDINE | PDB:5QTZ | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [9] |
| PDB Sequence |
GHMTIARDIV
206 LQESIGKGRF216 GEVWRGKWRG226 EEVAVKIFSS236 REERSWFREA246 EIYQTVMLRH 256 ENILGFIAAD266 NKDNGTWTQL276 WLVSDYHEHG286 SLFDYLNRYT296 VTVEGMIKLA 306 LSTASGLAHL316 HMEIVGTQGK326 PAIAHRDLKS336 KNILVKKNGT346 CCIADLGLAV 356 RHDSATDTID366 IAPNHRVGTK376 RYMAPEVLDD386 SINMKHFESF396 KRADIYAMGL 406 VFWEIARRCS416 IGGIHEDYQL426 PYYDLVPSDP436 SVEEMRKVVC446 EQKLRPNIPN 456 RWQSCEALRV466 MAKIMRECWY476 ANGAARLTAL486 RIKKTLSQLS496 QQE |
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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 .QMY or .QMY2 or .QMY3 or :3QMY;style chemicals stick;color identity;select .A:211 or .A:213 or .A:214 or .A:215 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:337 or .A:338 or .A:339 or .A:340 or .A:350 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.542
LYS213
3.059
GLY214
3.261
ARG215
4.605
VAL219
2.955
ALA230
2.574
VAL231
3.019
LYS232
2.956
GLU245
2.916
TYR249
3.064
LEU260
2.889
PHE262
3.548
LEU278
2.908
VAL279
3.012
|
|||||
| Ligand Name: N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE | PDB:5QIL | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [7] |
| PDB Sequence |
GHMTIARDIV
206 LQESIGKGRF216 GEVWRGKWRG226 EEVAVKIFSS236 REERSWFREA246 EIYQTVMLRH 256 ENILGFIAAD266 NKDNGTWTQL276 WLVSDYHEHG286 SLFDYLNRYT296 VTVEGMIKLA 306 LSTASGLAHL316 HMEIVGTQGK326 PAIAHRDLKS336 KNILVKKNGT346 CCIADLGLAV 356 RHDSATDTID366 IAPNHRVGTK376 RYMAPEVLDD386 SINMKHFESF396 KRADIYAMGL 406 VFWEIARRCS416 IGGIHEDYQL426 PYYDLVPSDP436 SVEEMRKVVC446 EQKLRPNIPN 456 RWQSCEALRV466 MAKIMRECWY476 ANGAARLTAL486 RIKKTLSQLS496 QQE |
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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 .J2V or .J2V2 or .J2V3 or :3J2V;style chemicals stick;color identity;select .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:217 or .A:219 or .A:220 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:290 or .A:337 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.171
GLY212
4.432
LYS213
2.812
GLY214
3.055
ARG215
4.882
GLY217
4.896
VAL219
2.950
TRP220
4.990
ALA230
2.941
VAL231
3.469
LYS232
3.137
GLU245
3.422
TYR249
3.203
LEU260
3.420
PHE262
3.180
|
|||||
| Ligand Name: N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide | Ligand Info | |||||
| Structure Description | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(5-METHOXYPYRIDIN-2-YL)-1H-PYRROLO[3,2-B] PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE | PDB:5QIM | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [7] |
| PDB Sequence |
GGTIARTIVL
207 QESIGKGRFG217 EVWRGKWRGE227 EVAVKIFSSR237 EERSWFREAE247 IYQTVMLRHE 257 NILGFIAADN267 KDNGTWTQLW277 LVSDYHEHGS287 LFDYLNRYTV297 TVEGMIKLAL 307 STASGLAHLH317 MEIVGTQGKP327 AIAHRDLKSK337 NILVKKNGTC347 CIADLGLAVR 357 HDSATDTIDI367 APNHRVGTKR377 YMAPEVLDDS387 INMKHFESFK397 RADIYAMGLV 407 FWEIARRCSI417 GGIHEDYQLP427 YYDLVPSDPS437 VEEMRKVVCE447 QKLRPNIPNR 457 WQSCEALRVM467 AKIMRECWYA477 NGAARLTALR487 IKKTLSQLSQ497 QEGI |
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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 .J2Y or .J2Y2 or .J2Y3 or :3J2Y;style chemicals stick;color identity;select .A:211 or .A:213 or .A:214 or .A:215 or .A:216 or .A:219 or .A:220 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:264 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:340 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.317
LYS213
3.468
GLY214
3.055
ARG215
4.438
PHE216
4.744
VAL219
3.146
TRP220
4.959
ALA230
2.803
VAL231
3.437
LYS232
2.887
GLU245
3.049
TYR249
3.325
LEU260
3.210
|
|||||
| Ligand Name: 4-[(5,6-Dimethyl-2,2'-Bipyridin-3-Yl)oxy]-N-(3,4,5-Trimethoxyphenyl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | ALK5 IN COMPLEX WITH 4-((5,6-dimethyl-2-(2-pyridyl)-3-pyridyl)oxy)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine | PDB:2WOT | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [10] |
| PDB Sequence |
GGTIARTIVL
207 QESIGKGRFG217 EVWRGKWRGE227 EVAVKIFSSR237 EERSWFREAE247 IYQTVMLRHE 257 NILGFIAADN267 KDNGTWTQLW277 LVSDYHEHGS287 LFDYLNRYTV297 TVEGMIKLAL 307 STASGLAHLH317 MEIVGTQGKP327 AIAHRDLKSK337 NILVKKNGTC347 CIADLGLAVR 357 HDSATDTIDI367 APNHRVGTKR377 YMAPEVLDDS387 INMKHFESFK397 RADIYAMGLV 407 FWEIARRCSI417 GGIHEDYQLP427 YYDLVPSDPS437 VEEMRKVVCE447 QKLRPNIPNR 457 WQSCEALRVM467 AKIMRECWYA477 NGAARLTALR487 IKKTLSQLSQ497 QEG |
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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 .ZZG or .ZZG2 or .ZZG3 or :3ZZG;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:287 or .A:290 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.419
VAL219
3.341
ALA230
3.481
VAL231
4.210
LYS232
3.027
GLU245
4.016
TYR249
4.021
LEU260
3.714
LEU278
3.456
VAL279
3.856
SER280
3.186
ASP281
3.117
|
|||||
| Ligand Name: 4-({4-[(2,6-Dimethylpyridin-3-yl)oxy]pyridin-2-yl}amino)benzenesulfonamide | Ligand Info | |||||
| Structure Description | ALK5 IN COMPLEX WITH 4-((4-((2,6-dimethyl-3-pyridyl)oxy)-2-pyridyl) amino)benzenesulfonamide | PDB:2WOU | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
GGTIARTIVL
207 QESIGKGRFG217 EVWRGKWRGE227 EVAVKIFSSR237 EERSWFREAE247 IYQTVMLRHE 257 NILGFIAADN267 KDNGTWTQLW277 LVSDYHEHGS287 LFDYLNRYTV297 TVEGMIKLAL 307 STASGLAHLH317 MEIVGTQGKP327 AIAHRDLKSK337 NILVKKNGTC347 CIADLGLAVR 357 HDSATDTIDI367 APNHRVGTKR377 YMAPEVLDDS387 INMKHFESFK397 RADIYAMGLV 407 FWEIARRCSI417 GGIHEDYQLP427 YYDLVPSDPS437 VEEMRKVVCE447 QKLRPNIPNR 457 WQSCEALRVM467 AKIMRECWYA477 NGAARLTALR487 IKKTLSQLS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZZF or .ZZF2 or .ZZF3 or :3ZZF;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:290 or .A:294 or .A:340 or .A:350 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.036
VAL219
3.467
ALA230
3.261
VAL231
3.941
LYS232
3.840
GLU245
4.001
TYR249
4.150
LEU260
3.446
PHE262
4.550
LEU278
3.666
VAL279
4.665
SER280
3.336
|
|||||
| Ligand Name: 4-Amino-8-(4-Aminophenyl)pyrido[2,3-D]pyrimidin-5(8h)-One | Ligand Info | |||||
| Structure Description | Selection of fragments for kinase inhibitor design: decoration is key | PDB:4X2F | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [11] |
| PDB Sequence |
GTIARTIVLQ
208 ESIGKGRFGE218 VWRGKWRGEE228 VAVKIFSSRE238 ERSWFREAEI248 YQTVMLRHEN 258 ILGFIAADNK268 DNGTWTQLWL278 VSDYHEHGSL288 FDYLNRYTVT298 VEGMIKLALS 308 TASGLAHLHM318 EIVGTQGKPA328 IAHRDLKSKN338 ILVKKNGTCC348 IADLGLAVRH 358 DSATDTIDIA368 PNHRVGTKRY378 MAPEVLDDSI388 NMKHFESFKR398 ADIYAMGLVF 408 WEIARRCSIG418 GIHEDYQLPY428 YDLVPSDPSV438 EEMRKVVCEQ448 KLRPNIPNRW 458 QSCEALRVMA468 KIMRECWYAN478 GAARLTALRI488 KKTLSQLSQQ498 EGI |
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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 .3WJ or .3WJ2 or .3WJ3 or :33WJ;style chemicals stick;color identity;select .A:211 or .A:212 or .A:219 or .A:230 or .A:260 or .A:280 or .A:281 or .A:282 or .A:283 or .A:286 or .A:287 or .A:290 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(4-aminoanilino)-6H-pyrido[2,3-d]pyrimidin-5-one | Ligand Info | |||||
| Structure Description | Selection of fragments for kinase inhibitor design: decoration is key | PDB:4X2G | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [11] |
| PDB Sequence |
GTIARTIVLQ
208 ESIGKGRFGE218 VWRGKWRGEE228 VAVKIFSSRE238 ERSWFREAEI248 YQTVMLRHEN 258 ILGFIAADNK268 DNGTWTQLWL278 VSDYHEHGSL288 FDYLNRYTVT298 VEGMIKLALS 308 TASGLAHLHM318 EIVGTQGKPA328 IAHRDLKSKN338 ILVKKNGTCC348 IADLGLAVRH 358 DSATDTIDIA368 PNHRVGTKRY378 MAPEVLDDSI388 NMKHFESFKR398 ADIYAMGLVF 408 WEIARRCSIG418 GIHEDYQLPY428 YDLVPSDPSV438 EEMRKVVCEQ448 KLRPNIPNRW 458 QSCEALRVMA468 KIMRECWYAN478 GAARLTALRI488 KKTLSQLSQQ498 EGI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WK or .3WK2 or .3WK3 or :33WK;style chemicals stick;color identity;select .A:211 or .A:212 or .A:219 or .A:230 or .A:260 or .A:280 or .A:281 or .A:282 or .A:283 or .A:286 or .A:287 or .A:290 or .A:340; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one | Ligand Info | |||||
| Structure Description | Selection of fragments for kinase inhibitor design: decoration is key | PDB:4X0M | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [11] |
| PDB Sequence |
GTIARTIVLQ
208 ESIGKGRFGE218 VWRGKWRGEE228 VAVKIFSSRE238 ERSWFREAEI248 YQTVMLRHEN 258 ILGFIAADNK268 DNGTWTQLWL278 VSDYHEHGSL288 FDYLNRYTVT298 VEGMIKLALS 308 TASGLAHLHM318 EIVGTQGKPA328 IAHRDLKSKN338 ILVKKNGTCC348 IADLGLAVRH 358 DSATDTIDIA368 PNHRVGTKRY378 MAPEVLDDSI388 NMKHFESFKR398 ADIYAMGLVF 408 WEIARRCSIG418 GIHEDYQLPY428 YDLVPSDPSV438 EEMRKVVCEQ448 KLRPNIPNRW 458 QSCEALRVMA468 KIMRECWYAN478 GAARLTALRI488 KKTLSQLSQQ498 EGI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WA or .3WA2 or .3WA3 or :33WA;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:260 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3-Aminophenyl)amino]pyrido[2,3-D]pyrimidin-5(6h)-One | Ligand Info | |||||
| Structure Description | Selection of fragments for kinase inhibitor design: decoration is key | PDB:4X2K | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [11] |
| PDB Sequence |
GTIARTIVLQ
208 ESIGKGRFGE218 VWRGKWRGEE228 VAVKIFSSRE238 ERSWFREAEI248 YQTVMLRHEN 258 ILGFIAADNK268 DNGTWTQLWL278 VSDYHEHGSL288 FDYLNRYTVT298 VEGMIKLALS 308 TASGLAHLHM318 EIVGTQGKPA328 IAHRDLKSKN338 ILVKKNGTCC348 IADLGLAVRH 358 DSATDTIDIA368 PNHRVGTKRY378 MAPEVLDDSI388 NMKHFESFKR398 ADIYAMGLVF 408 WEIARRCSIG418 GIHEDYQLPY428 YDLVPSDPSV438 EEMRKVVCEQ448 KLRPNIPNRW 458 QSCEALRVMA468 KIMRECWYAN478 GAARLTALRI488 KKTLSQLSQQ498 EGI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WO or .3WO2 or .3WO3 or :33WO;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:278 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:340 or .A:350 or .A:351 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.727
VAL219
3.650
ALA230
3.368
VAL231
4.924
LYS232
3.264
GLU245
3.043
TYR249
2.796
LEU260
3.624
LEU278
4.194
SER280
3.380
|
|||||
| Ligand Name: 4-[(3-Aminophenyl)amino]pyrido[2,3-D]pyrimidin-5(8h)-One | Ligand Info | |||||
| Structure Description | Selection of fragments for kinase inhibitor design: decoration is key | PDB:4X2J | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [11] |
| PDB Sequence |
GTIARTIVLQ
208 ESIGKGRFGE218 VWRGKWRGEE228 VAVKIFSSRE238 ERSWFREAEI248 YQTVMLRHEN 258 ILGFIAADNK268 DNGTWTQLWL278 VSDYHEHGSL288 FDYLNRYTVT298 VEGMIKLALS 308 TASGLAHLHM318 EIVGTQGKPA328 IAHRDLKSKN338 ILVKKNGTCC348 IADLGLAVRH 358 DSATDTIDIA368 PNHRVGTKRY378 MAPEVLDDSI388 NMKHFESFKR398 ADIYAMGLVF 408 WEIARRCSIG418 GIHEDYQLPY428 YDLVPSDPSV438 EEMRKVVCEQ448 KLRPNIPNRW 458 QSCEALRVMA468 KIMRECWYAN478 GAARLTALRI488 KKTLSQLSQQ498 EGI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WN or .3WN2 or .3WN3 or :33WN;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:278 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:287 or .A:340 or .A:350 or .A:351 or .A:352; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.727
VAL219
3.650
ALA230
3.368
VAL231
4.924
LYS232
3.264
GLU245
3.043
TYR249
2.796
LEU260
3.624
LEU278
4.194
SER280
3.380
|
|||||
| Ligand Name: 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine | Ligand Info | |||||
| Structure Description | Structure of Alk5 + GW855857 | PDB:3HMM | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [12] |
| PDB Sequence |
IARTIVLQES
10 IGKGRFGEVW20 RGKWRGEEVA30 VKIFSSREER40 SWFREAEIYQ50 TVMLRHENIL 60 GFIAADNKDN70 GTWTQLWLVS80 DYHEHGSLFD90 YLNRYTVTVE100 GMIKLALSTA 110 SGLAHLHMEI120 VGTQGKPAIA130 HRDLKSKNIL140 VKKNGTCCIA150 DLGLAVRHDS 160 ATDTIDIAGT175 KRYMAPEVLD185 DSINMKHFES195 FKRADIYAMG205 LVFWEIARRC 215 SIGGIHEDYQ225 LPYYDLVPSD235 PSVEEMRKVV245 CEQKLRPNIP255 NRWQSCEALR 265 VMAKIMRECW275 YANGAARLTA285 LRIKKTLSQL295 SQQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .855 or .8552 or .8553 or :3855;style chemicals stick;color identity;select .A:11 or .A:14 or .A:19 or .A:30 or .A:31 or .A:32 or .A:45 or .A:49 or .A:60 or .A:62 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:83 or .A:86 or .A:137 or .A:138 or .A:140 or .A:150 or .A:151; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE11
3.901
GLY14
4.717
VAL19
3.766
ALA30
3.476
VAL31
4.078
LYS32
2.995
GLU45
3.770
TYR49
3.558
LEU60
3.678
PHE62
4.109
LEU78
3.503
|
|||||
| Ligand Name: N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine | Ligand Info | |||||
| Structure Description | ALK-5 kinase complex with GW857175 | PDB:3GXL | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
IARTIVLQES
10 IGKGRFGEVW20 RGKWEVAVKI33 FSSREERSWF43 REAEIYQTVM53 LRHENILGFI 63 AADNKDNGTW73 TQLWLVSDYH83 EHGSLFDYLN93 RYTVTVEGMI103 KLALSTASGL 113 AHLHMEIVGT123 QGKPAIAHRD133 LKSKNILVKK143 NGTCCIADLG153 LAVRHDSATD 163 TIDRVGTKRY178 MAPEVLDDSI188 NMKHFESFKR198 ADIYAMGLVF208 WEIARRCSIH 221 EDYQLPYYDL231 VPSDPSVEEM241 RKVVCEQKLR251 PNIPNRSCEA263 LRVMAKIMRE 273 CWYANGAARL283 TALRIKKTLS293 QLSQQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QIG or .QIG2 or .QIG3 or :3QIG;style chemicals stick;color identity;select .A:11 or .A:13 or .A:14 or .A:15 or .A:19 or .A:30 or .A:31 or .A:32 or .A:45 or .A:49 or .A:60 or .A:62 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:83 or .A:84 or .A:86 or .A:87 or .A:137 or .A:138 or .A:140 or .A:150 or .A:151; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE11
3.766
LYS13
4.167
GLY14
3.689
ARG15
4.762
VAL19
3.845
ALA30
3.676
VAL31
4.081
LYS32
2.976
GLU45
3.759
TYR49
3.557
LEU60
4.076
PHE62
4.305
LEU78
3.641
|
|||||
| Ligand Name: Naphthyridine inhibitor | Ligand Info | |||||
| Structure Description | Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor | PDB:1VJY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
IARTIVLQES
210 IGKGRFGEVW220 RGKWRGEEVA230 VKIFSSREER240 SWFREAEIYQ250 TVMLRHENIL 260 GFIAADNKDN270 GTWTQLWLVS280 DYHEHGSLFD290 YLNRYTVTVE300 GMIKLALSTA 310 SGLAHLHMEI320 VGTQGKPAIA330 HRDLKSKNIL340 VKKNGTCCIA350 DLGLAVRHDS 360 ATDTIDIRVG374 TKRYMAPEVL384 DDSINMKHFE394 SFKRADIYAM404 GLVFWEIARR 414 CSIGGIHEDY424 QLPYYDLVPS434 DPSVEEMRKV444 VCEQKLRPNI454 PNRWQSCEAL 464 RVMAKIMREC474 WYANGAARLT484 ALRIKKTLSQ494 LSQQEGIKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .460 or .4602 or .4603 or :3460;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:286 or .A:340 or .A:350 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.708
VAL219
3.890
ALA230
3.439
VAL231
4.000
LYS232
3.008
GLU245
4.412
TYR249
3.571
LEU260
3.446
PHE262
4.017
LEU278
3.485
|
|||||
| Ligand Name: N-[4-[(6-Chloro-[1,3]dioxolo[4,5-B]pyridin-7-Yl)amino]-2-Pyridyl]cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | ALK5 in complex witha an N-(4-anilino-2-pyridyl)acetamide inhibitor. | PDB:5FRI | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
GGTIARTIVL
207 QESIGKGRFG217 EVWRGKWRGE227 EVAVKIFSSR237 EERSWFREAE247 IYQTVMLRHE 257 NILGFIAADN267 KDNGTWTQLW277 LVSDYHEHGS287 LFDYLNRYTV297 TVEGMIKLAL 307 STASGLAHLH317 MEIVGTQGKP327 AIAHRDLKSK337 NILVKKNGTC347 CIADLGLAVR 357 HDSATDTIDI367 APNHRVGTKR377 YMAPEVLDDS387 INMKHFESFK397 RADIYAMGLV 407 FWEIARRCSI417 GGIHEDYQLP427 YYDLVPSDPS437 VEEMRKVVCE447 QKLRPNIPNR 457 WQSCEALRVM467 AKIMRECWYA477 NGAARLTALR487 IKKTLSQLSQ497 Q |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZUQ or .ZUQ2 or .ZUQ3 or :3ZUQ;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:278 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.444
VAL219
3.472
ALA230
3.297
VAL231
4.092
LYS232
3.335
GLU245
4.487
TYR249
4.752
LEU260
3.880
LEU278
4.396
SER280
3.207
ASP281
3.316
|
|||||
| Ligand Name: 3-(4-Fluorophenyl)-2-(6-methylpyridin-2-YL)-5,6-dihydro-4H-pyrrolo[1,2-B]pyrazole | Ligand Info | |||||
| Structure Description | Crystal Structure of TGF-beta receptor I kinase with ATP site inhibitor | PDB:1RW8 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
TIARTIVLQE
209 SIGKGRFGEV219 WRGKWRGEEV229 AVKIFSSREE239 RSWFREAEIY249 QTVMLRHENI 259 LGFIAADNKD269 NGTWTQLWLV279 SDYHEHGSLF289 DYLNRYTVTV299 EGMIKLALST 309 ASGLAHLHME319 IVGTQGKPAI329 AHRDLKSKNI339 LVKKNGTCCI349 ADLGLAVRHD 359 SATDTIDIAP369 NHRVGTKRYM379 APEVLDDSIN389 MKHFESFKRA399 DIYAMGLVFW 409 EIARRCSIGG419 IHEDYQLPYY429 DLVPSDPSVE439 EMRKVVCEQK449 LRPNIPNRWQ 459 SCEALRVMAK469 IMRECWYANG479 AARLTALRIK489 KTLSQLSQQE499 G |
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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 .580 or .5802 or .5803 or :3580;style chemicals stick;color identity;select .A:211 or .A:213 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:337 or .A:338 or .A:340 or .A:350 or .A:351; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE211
3.563
LYS213
3.774
VAL219
3.531
ALA230
3.500
VAL231
4.062
LYS232
3.686
GLU245
3.998
TYR249
3.333
LEU260
3.467
PHE262
4.363
LEU278
3.387
|
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| Ligand Name: N-[2-(5-Chloro-2-Fluorophenyl)pyridin-4-Yl]-2-[(Piperidin-4-Yl)methyl]-2h-Pyrazolo[4,3-B]pyridin-7-Amine | Ligand Info | |||||
| Structure Description | ALK-5 kinase inhibitor complex | PDB:5USQ | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [15] |
| PDB Sequence |
TIARTIVLQE
209 SIGKGRFGEV219 WRGKWRGEEV229 AVKIFSSREE239 RSWFREAEIY249 QTVMLRHENI 259 LGFIAADNKD269 NGTWTQLWLV279 SDYHEHGSLF289 DYLNRYTVTV299 EGMIKLALST 309 ASGLAHLHME319 IVGTQGKPAI329 AHRDLKSKNI339 LVKKNGTCCI349 ADLGLAVRHD 359 SATDTIDIAP369 NHRVGTKRYM379 APEVLDDSIN389 MKHFESFKRA399 DIYAMGLVFW 409 EIARRCSIGG419 IHEDYQLPYY429 DLVPSDPSVE439 EMRKVVCEQK449 LRPNIPNRWQ 459 SCEALRVMAK469 IMRECWYANG479 AARLTALRIK489 KTLSQLSQQ
|
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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 .8LY or .8LY2 or .8LY3 or :38LY;style chemicals stick;color identity;select .A:211 or .A:219 or .A:230 or .A:231 or .A:232 or .A:245 or .A:249 or .A:260 or .A:262 or .A:278 or .A:279 or .A:280 or .A:281 or .A:282 or .A:283 or .A:286 or .A:287 or .A:290 or .A:340 or .A:350 or .A:351; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE211
3.420
VAL219
3.684
ALA230
3.254
VAL231
3.553
LYS232
3.727
GLU245
4.630
TYR249
3.279
LEU260
4.001
PHE262
3.716
LEU278
3.382
VAL279
3.528
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for specificity of TGFbeta family receptor small molecule inhibitors. Cell Signal. 2012 Feb;24(2):476-483. | ||||
| REF 2 | Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3581-4. | ||||
| REF 3 | Crystal structures of apo and inhibitor-bound TGFbetaR2 kinase domain: insights into TGFbetaR isoform selectivity. Acta Crystallogr D Struct Biol. 2016 May;72(Pt 5):658-74. | ||||
| REF 4 | Pyrazolone based TGFbetaR1 kinase inhibitors. Bioorg Med Chem Lett. 2010 Jan 1;20(1):326-9. | ||||
| REF 5 | 2-Aminoimidazoles inhibitors of TGF-beta receptor 1. Bioorg Med Chem Lett. 2009 Feb 1;19(3):912-6. | ||||
| REF 6 | Design, synthesis, and evaluation of indolinones as inhibitors of the transforming growth factor receptor I (TGF RI). J Med Chem. 2010 Oct 28;53(20):7287-95 | ||||
| REF 7 | Discovery of 4-Azaindole Inhibitors of TGFbetaRI as Immuno-oncology Agents. ACS Med Chem Lett. 2018 Oct 17;9(11):1117-1122. | ||||
| REF 8 | Heterobicyclic inhibitors of transforming growth factor beta receptor I (TGFbetaRI). Bioorg Med Chem. 2018 Mar 1;26(5):1026-1034. | ||||
| REF 9 | Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGFbetaR1 Inhibitor as an Immuno-oncology Agent. ACS Med Chem Lett. 2020 Jan 28;11(2):172-178. | ||||
| REF 10 | Rapid generation of a high quality lead for transforming growth factor-beta (TGF-beta) type I receptor (ALK5). J Med Chem. 2009 Dec 10;52(23):7901-5. | ||||
| REF 11 | Selection of fragments for kinase inhibitor design: decoration is key. J Med Chem. 2015 Jan 8;58(1):457-65. | ||||
| REF 12 | Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2277-81. | ||||
| REF 13 | Identification of 1,5-naphthyridine derivatives as a novel series of potent and selective TGF-beta type I receptor inhibitors. J Med Chem. 2004 Aug 26;47(18):4494-506. | ||||
| REF 14 | Identification and optimisation of a series of N-(4-anilino-2-pyridyl)acetamide activin receptor-like kinase 1 (ALK1) inhibitors. doi:10.1039/C6MD00039H. | ||||
| REF 15 | Design, synthesis and optimization of 7-substituted-pyrazolo[4,3-b]pyridine ALK5 (activin receptor-like kinase 5) inhibitors. Bioorg Med Chem Lett. 2017 May 1;27(9):1955-1961. | ||||
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