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Structure of PDB 1py5 Chain A Binding Site BS01

Receptor Information
>1py5 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]
TIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIY
QTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTV
EGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCI
ADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRA
DIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQK
LRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQE
G
Ligand information
Ligand IDPY1
InChIInChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
InChIKeyIBCXZJCWDGCXQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4
ACDLabs 10.04n3ccc(c1c(nnc1)c2ncccc2)c4ccccc34
FormulaC17 H12 N4
Name4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
ChEMBLCHEMBL261454
DrugBankDB03921
ZINCZINC000015894680
PDB chain1py5 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1py5 Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I211 A230 V231 K232 L260 L278 S280 D281 Y282 H283 L340 D351
Binding residue
(residue number reindexed from 1)		I12 A31 V32 K33 L61 L79 S81 D82 Y83 H84 L141 D152
Annotation score1
Binding affinityMOAD: ic50=51nM
PDBbind-CN: -logKd/Ki=7.29,IC50=51nM
BindingDB: IC50=51nM,Kd=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D134 K136 N139 D152 T176
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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Cellular Component
External links
PDB RCSB:1py5, PDBe:1py5, PDBj:1py5
PDBsum1py5
PubMed15177479
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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