Structure of PDB 5fri Chain A Binding Site BS01

Receptor Information
>5fri Chain A (length=301) 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
Q
Ligand information
Ligand IDZUQ
InChIInChI=1S/C15H13ClN4O3/c16-10-6-18-15-13(22-7-23-15)12(10)19-9-3-4-17-11(5-9)20-14(21)8-1-2-8/h3-6,8H,1-2,7H2,(H2,17,18,19,20,21)
InChIKeyWJASKODGMHBDFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(cc1Nc2c(cnc3c2OCO3)Cl)NC(=O)C4CC4
CACTVS 3.385Clc1cnc2OCOc2c1Nc3ccnc(NC(=O)C4CC4)c3
FormulaC15 H13 Cl N4 O3
NameN-[4-[(6-chloro-[1,3]dioxolo[4,5-b]pyridin-7-yl)amino]-2-pyridyl]cyclopropanecarboxamide
ChEMBLCHEMBL3818173
DrugBank
ZINCZINC000584905725
PDB chain5fri Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fri Identification and optimisation of a series of N-(4-anilino-2-pyridyl)acetamide activin receptor-like kinase 1 (ALK1) inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I211 V219 A230 K232 Y282 H283 E284 G286 L340
Binding residue
(residue number reindexed from 1)		I14 V22 A33 K35 Y85 H86 E87 G89 L143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 T178
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:5fri, PDBe:5fri, PDBj:5fri
PDBsum5fri
PubMed
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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