Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
TGFR1_HUMAN
Ligand General Information  Top
Ligand Name Staurosporine Ligand Info
Canonical SMILES CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
InChI 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKey HKSZLNNOFSGOKW-FYTWVXJKSA-N
PubChem Compound ID 44259
Drug Binding Sites of Target  Top
PDB ID: 5E8X      TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F,S280T, Y282F,S287N,A350C,L352F) IN COMPLEX WITH STAUROSPORINE
Method X-ray diffraction Resolution 1.45 Å Mutation Yes [1]
PDB Sequence
TIARDIVLQE
209
SVGKGRFGEV
219
WRGKWRGEEV
229
AVKIFSSREE
239
RSWFREAEIF
249

QTVMLRHENI
259
LGFIAADNKD
269
NGTWTQLWLV
279
TDFHEHGNLF
289
DYLNRYTVTV
299

EGMIKLALST
309
ASGLAHLHME
319
IVGTQGKPAI
329
AHRDLKSKNI
339
LVKKNGTCCI
349

CDFGLAVRHD
359
SATDTIDIAP
369
NHRVGTKRYM
379
APEVLDDSIN
389
MKHFESFKRA
399

DIYAMGLVFW
409
EIARRCSIGG
419
IHEDYQLPYY
429
DLVPSDPSVE
439
EMRKVVCEQK
449

LRPNIPNRWQ
459
SCEALRVMAK
469
IMRECWYANG
479
AARLTALRIK
489
KTLSQLSQQE
499

GIKM
Residue
Distance (Å)
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
Residue
Distance (Å)
HIS283
2.541
GLU284
2.952
HIS285
4.322
GLY286
3.590
ASN287
2.695
ASP290
4.593
LYS337
2.710
ASN338
3.710
ILE339
4.299
LEU340
2.995
CYS350
3.026
ASP351
2.868
PHE352
4.875
PDB ID: 5E8W      TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH STAUROSPORINE
Method X-ray diffraction Resolution 1.86 Å Mutation Yes [1]
PDB Sequence
MTIARDIVLQ
208
ESIGKGRFGE
218
VWRGKWRGEE
228
VAVKIFSSRE
238
ERSWFREAEI
248

YQTVMLRHEN
258
ILGFIAADNK
268
DNGTWTQLWL
278
VSDYHEHGSL
288
FDYLNRYTVT
298

VEGMIKLALS
308
TASGLAHLHM
318
EIVGTQGKPA
328
IAHRDLKSKN
338
ILVKKNGTCC
348

IADLGLAVRH
358
DSATDTIDIA
368
PNHRVGTKRY
378
MAPEVLDDSI
388
NMKHFESFKR
398

ADIYAMGLVF
408
WEIARRCSIG
418
GIHEDYQLPY
428
YDLVPSDPSV
438
EEMRKVVCEQ
448

KLRPNIPNRW
458
QSCEALRVMA
468
KIMRECWYAN
478
GAARLTALRI
488
KKTLSQLSQQ
498

EGI
Residue
Distance (Å)
ILE211
2.519
GLY212
3.114
LYS213
2.729
GLY214
3.372
VAL219
2.772
ALA230
3.152
LYS232
2.755
GLU245
3.020
TYR249
4.035
LEU260
2.804
SER280
2.638
ASP281
1.847
TYR282
3.286
HIS283
2.667
Residue
Distance (Å)
GLU284
3.069
HIS285
4.361
GLY286
3.323
SER287
3.684
ASP290
3.691
LYS335
4.272
LYS337
2.459
ASN338
2.993
ILE339
4.256
LEU340
3.013
ALA350
3.460
ASP351
2.939
LEU352
4.923
References  Top
REF 1 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.

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