Structure of PDB 3h9r Chain A Binding Site BS01

Receptor Information
>3h9r Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTNVGDSTLADLLDHSCTSGSGSGLPFLVQRTVARQITLLECVGKGRYGE
VWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMT
SSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIF
GTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVL
DETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPN
DPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLT
ALRIKKTLTKID
Ligand information
Ligand IDTAK
InChIInChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChIKeyXHBVYDAKJHETMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5
CACTVS 3.341C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5
ACDLabs 10.04O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
FormulaC24 H25 N5 O
Name6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;
Dorsomorphin
ChEMBLCHEMBL478629
DrugBankDB08597
ZINCZINC000013829435
PDB chain3h9r Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h9r Structure of the Bone Morphogenetic Protein Receptor ALK2 and Implications for Fibrodysplasia Ossificans Progressiva.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V214 A233 L263 Y285 H286 G289 L343
Binding residue
(residue number reindexed from 1)		V43 A62 L92 Y111 H112 G115 L169
Annotation score1
Binding affinityBindingDB: IC50=148.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D336 K338 N341 D354 T378
Catalytic site (residue number reindexed from 1) D162 K164 N167 D180 T191
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:3h9r, PDBe:3h9r, PDBj:3h9r
PDBsum3h9r
PubMed22977237
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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