Structure of PDB 5qil Chain A Binding Site BS01

Receptor Information
>5qil Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREA
EIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYT
VTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGT
CCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESF
KRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVC
EQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
QQE
Ligand information
Ligand IDJ2V
InChIInChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
InChIKeyXODSKPZUYKGNMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC
CACTVS 3.385COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC
FormulaC20 H17 N5 O2
NameN-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
ChEMBLCHEMBL4279160
DrugBank
ZINC
PDB chain5qil Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5qil Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		I211 K213 G214 V219 A230 K232 L260 S280 Y282 H283 G286 L340 D351
Binding residue
(residue number reindexed from 1)		I15 K17 G18 V23 A34 K36 L64 S84 Y86 H87 G90 L144 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=11.52,IC50=0.003nM
BindingDB: IC50=3.0nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5qil, PDBe:5qil, PDBj:5qil
PDBsum5qil
PubMed30429955
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

[Back to BioLiP]