Structure of PDB 1vjy Chain A Binding Site BS01

Receptor Information
>1vjy Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQ
TVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVE
GMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIA
DLGLAVRHDSATDTIDIRVGTKRYMAPEVLDDSINMKHFESFKRADIYAM
GLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNI
PNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGIKM
Ligand information
Ligand ID460
InChIInChI=1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3
InChIKeyYRBHUKMLAGQYHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(n1)C2=C(CNN2)c3ccc4c(n3)cccn4
CACTVS 3.341Cc1cccc(n1)C2=C(CNN2)c3ccc4ncccc4n3
ACDLabs 10.04n1c(cccc1C4=C(c3nc2c(nccc2)cc3)CNN4)C
FormulaC17 H15 N5
Name2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE;
NAPHTHYRIDINE INHIBITOR
ChEMBL
DrugBankDB04434
ZINCZINC000012504353
PDB chain1vjy Chain A Residue 999 [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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PDB1vjy Identification of 1,5-Naphthyridine Derivatives as a Novel Series of Potent and Selective TGF-beta Type I Receptor Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 L260 L278 S280 Y282 H283 L340 D351
Binding residue
(residue number reindexed from 1)		I11 A30 K32 L60 L78 S80 Y82 H83 L140 D151
Annotation score1
Binding affinityMOAD: ic50=0.023uM
PDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
Enzymatic activity
Catalytic site (original residue number in PDB) D333 K335 N338 D351 T375
Catalytic site (residue number reindexed from 1) D133 K135 N138 D151 T171
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:1vjy, PDBe:1vjy, PDBj:1vjy
PDBsum1vjy
PubMed15317461
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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