Structure of PDB 5qik Chain A Binding Site BS01

Receptor Information
>5qik 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 IDJ2M
InChIInChI=1S/C19H16FN5O2/c1-10(26)24-15-8-11(4-6-21-15)18-16(12-2-3-14(20)23-9-12)17-13(25-18)5-7-22-19(17)27/h2-4,6,8-9,25H,5,7H2,1H3,(H,22,27)(H,21,24,26)
InChIKeyTVFRIMALFOJAAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F
CACTVS 3.385CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4
ACDLabs 12.01N1CCc4c(C1=O)c(c2cnc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4
FormulaC19 H16 F N5 O2
NameN-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain5qik 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

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PDB5qik Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 L260 S280 H283 G286 K337 L340 D351
Binding residue
(residue number reindexed from 1)		I15 A34 K36 L64 S84 H87 G90 K141 L144 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,IC50=22nM
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:5qik, PDBe:5qik, PDBj:5qik
PDBsum5qik
PubMed30429955
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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