Structure of PDB 8yhl Chain A Binding Site BS01

Receptor Information
>8yhl Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAE
IYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTV
TVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTC
CIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFK
RADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCE
QKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQ
QEGI
Ligand information
Ligand IDA1D6I
InChIInChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
InChIKeyFJCDSQATIJKQKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4ccc5ncnn5c4
CACTVS 3.385Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4
FormulaC22 H18 F N7
Name2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline;
Vactosertib
ChEMBL
DrugBank
ZINC
PDB chain8yhl Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8yhl The Crystal Structure of Tgf-Beta Type I Receptor (Alk5) from Biortus
Resolution1.47 Å
Binding residue
(original residue number in PDB)		K213 G214 V219 A230 K232 L260 L278 S280 Y282 H283 N338 L340
Binding residue
(residue number reindexed from 1)		K16 G17 V22 A33 K35 L63 L81 S83 Y85 H86 N141 L143
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004675 transmembrane receptor protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007178 cell surface receptor protein serine/threonine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8yhl, PDBe:8yhl, PDBj:8yhl
PDBsum8yhl
PubMed
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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