Structure of PDB 5qu0 Chain A Binding Site BS01

Receptor Information
>5qu0 Chain A (length=306) 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
QQEGIK
Ligand information
Ligand IDQMV
InChIInChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
InChIKeyVZZBCNXVZFAIQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F
OpenEye OEToolkits 2.0.6c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F
CACTVS 3.385OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3
FormulaC18 H12 Cl F N6 O
Name6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
ChEMBLCHEMBL4514379
DrugBank
ZINC
PDB chain5qu0 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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PDB5qu0 Discovery of BMS-986260, a Potent, Selective, and Orally Bioavailable TGF beta R1 Inhibitor as an Immuno-oncology Agent.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		I211 V219 A230 K232 Y249 L278 V279 S280 Y282 H283 L340 D351
Binding residue
(residue number reindexed from 1)		I15 V23 A34 K36 Y53 L82 V83 S84 Y86 H87 L144 D155
Annotation score1
Binding affinityMOAD: ic50=0.0016uM
BindingDB: IC50=190nM,Ki=0.800000nM
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:5qu0, PDBe:5qu0, PDBj:5qu0
PDBsum5qu0
PubMed32071685
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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