Structure of PDB 3my0 Chain S Binding Site BS01

Receptor Information
>3my0 Chain S (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRTVARQVALVECVGKGRYGEVWRGLWHGESVAVKIFSSRDEQSWFRET
EIYNTVLLRHDNILGFIASDMTSQLWLITHYHEHGSLYDFLQRQTLEPHL
ALRLAVSAACGLAHLHVEIFGTQGKPAIAHRDFKSRNVLVKSNLQCCIAD
LGLAVMHSQGSDYLDIGNNPRVGTKRYMAPEVLDEQIRTDCFESYKWTDI
WAFGLVLWEIARRTIVNGIVEDYRPPFYDVVPNDPSFEDMKKVVCVDQQT
PTIPNRLAADPVLSGLAQMMRECWYPNPSARLTALRIKKTLQKI
Ligand information
Ligand IDLDN
InChIInChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
InChIKeyCDOVNWNANFFLFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(ccn2)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6
ACDLabs 12.01n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6
FormulaC25 H22 N6
Name4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
ChEMBLCHEMBL513147
DrugBankDB18051
ZINCZINC000040880920
PDB chain3my0 Chain S Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3my0 A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V208 L257 Y279 H280 E281 G283 L337 A347
Binding residue
(residue number reindexed from 1)		V15 L64 Y81 H82 E83 G85 L139 A149
Annotation score1
Binding affinityBindingDB: IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D330 R334
Catalytic site (residue number reindexed from 1) D132 R136
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:3my0, PDBe:3my0, PDBj:3my0
PDBsum3my0
PubMed25557927
UniProtP37023|ACVL1_HUMAN Serine/threonine-protein kinase receptor R3 (Gene Name=ACVRL1)

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