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 3-Amino-6-[4-(2-Hydroxyethyl)phenyl]-N-[4-(Morpholin-4-Yl)pyridin-3-Yl]pyrazine-2-Carboxamide Ligand Info
Canonical SMILES C1COCCN1C2=C(C=NC=C2)NC(=O)C3=NC(=CN=C3N)C4=CC=C(C=C4)CCO
InChI 1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)
InChIKey UEECNVFACUZGKV-UHFFFAOYSA-N
PubChem Compound ID 118988613
Drug Binding Sites of Target  Top
PDB ID: 5E8Z      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
Method X-ray diffraction Resolution 1.51 Å Mutation Yes [1]
PDB Sequence
GHMTIARDIV
206
LQESIGKGRF
216
GEVWRGKWRG
226
EEVAVKIFSS
236
REERSWFREA
246

EIYQTVMLRH
256
ENILGFIAAD
266
NKDNGTWTQL
276
WLVSDYHEHG
286
SLFDYLNRYT
296

VTVEGMIKLA
306
LSTASGLAHL
316
HMEIVGTQGK
326
PAIAHRDLKS
336
KNILVKKNGT
346

CCIADLGLAV
356
RHDSATDTID
366
IAPNHRVGTK
376
RYMAPEVLDD
386
SINMKHFESF
396

KRADIYAMGL
406
VFWEIARRCS
416
IGGIHEDYQL
426
PYYDLVPSDP
436
SVEEMRKVVC
446

EQKLRPNIPN
456
RWQSCEALRV
466
MAKIMRECWY
476
ANGAARLTAL
486
RIKKTLSQLS
496

QQE
Residue
Distance (Å)
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
Residue
Distance (Å)
TYR282
2.970
HIS283
2.489
GLU284
2.852
HIS285
3.942
GLY286
3.189
SER287
2.594
ASP290
2.738
LYS337
2.363
ASN338
4.286
LEU340
3.065
ALA350
3.762
ASP351
2.733
PDB ID: 5E90      TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F, S280T,Y282F,S287N,A350C,L352F) IN COMPLEX WITH 3-AMINO-6- [4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE
Method X-ray diffraction Resolution 2.05 Å Mutation Yes [1]
PDB Sequence
GHMTIARDIV
206
LQESVGKGRF
216
GEVWRGKWRG
226
EEVAVKIFSS
236
REERSWFREA
246

EIFQTVMLRH
256
ENILGFIAAD
266
NKDNGTWTQL
276
WLVTDFHEHG
286
NLFDYLNRYT
296

VTVEGMIKLA
306
LSTASGLAHL
316
HMEIVGTQGK
326
PAIAHRDLKS
336
KNILVKKNGT
346

CCICDFGLAV
356
RHDSATDTID
366
IAPNHRVGTK
376
RYMAPEVLDD
386
SINMKHFESF
396

KRADIYAMGL
406
VFWEIARRCS
416
IGGIHEDYQL
426
PYYDLVPSDP
436
SVEEMRKVVC
446

EQKLRPNIPN
456
RWQSCEALRV
466
MAKIMRECWY
476
ANGAARLTAL
486
RIKKTLSQLS
496

QQE
Residue
Distance (Å)
VAL211
2.543
GLY212
3.574
LYS213
2.665
GLY214
3.319
ARG215
4.669
VAL219
3.673
ALA230
3.397
LYS232
2.844
GLU245
4.727
LEU260
2.804
THR280
2.991
ASP281
1.926
PHE282
2.919
Residue
Distance (Å)
HIS283
2.596
GLU284
2.978
HIS285
4.145
GLY286
3.478
ASN287
2.789
ASP290
2.813
ARG294
4.825
LYS337
2.436
ASN338
4.331
LEU340
3.036
CYS350
3.754
ASP351
2.940
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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