Structure of PDB 5usq Chain A Binding Site BS01

Receptor Information
>5usq 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]
TIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIY
QTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTV
EGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCI
ADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRA
DIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQK
LRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQ
Ligand information
Ligand ID8LY
InChIInChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
InChIKeyQZJHLQYMHQMSIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
CACTVS 3.385Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F
FormulaC23 H22 Cl F N6
NameN-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
ChEMBLCHEMBL4096361
DrugBank
ZINC
PDB chain5usq Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5usq Design, synthesis and optimization of 7-substituted-pyrazolo[4,3-b]pyridine ALK5 (activin receptor-like kinase 5) inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		I211 A230 K232 Y249 L278 V279 S280 Y282 H283 D290 L340 D351
Binding residue
(residue number reindexed from 1)		I12 A31 K33 Y50 L79 V80 S81 Y83 H84 D91 L141 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,IC50=100nM
BindingDB: EC50=1000nM,IC50=100nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5usq, PDBe:5usq, PDBj:5usq
PDBsum5usq
PubMed28359790
UniProtP36897|TGFR1_HUMAN TGF-beta receptor type-1 (Gene Name=TGFBR1)

[Back to BioLiP]