Structure of PDB 1rw8 Chain A Binding Site BS01

Receptor Information
>1rw8 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 ID580
InChIInChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
InChIKeyNBDZLUOYAAVYHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4
OpenEye OEToolkits 1.5.0Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F
CACTVS 3.341Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4
FormulaC18 H16 F N3
Name3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
ChEMBLCHEMBL121790
DrugBankDB04480
ZINCZINC000012504364
PDB chain1rw8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rw8 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.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A230 K232 Y249 L260 L278 S280 N338 L340
Binding residue
(residue number reindexed from 1)		A31 K33 Y50 L61 L79 S81 N139 L141
Annotation score1
Binding affinityMOAD: ic50=0.175uM
PDBbind-CN: -logKd/Ki=6.76,IC50=0.175uM
BindingDB: IC50=1320nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rw8, PDBe:1rw8, PDBj:1rw8
PDBsum1rw8
PubMed15177479
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

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