Structure of PDB 3q4t Chain B Binding Site BS01

Receptor Information
>3q4t Chain B (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGVDLGTENLYFQSMPLQLLEVKARGRFGCVWKAQLLNEYVAVKIFPIQD
KQSWQNEYEVYSLPGMKHENILQFIGAEKRGTSVDVDLWLITAFHEKGSL
SDFLKANVVSWNELCHIAETMARGLAYLHEDIPGLKDGHKPAISHRDIKS
KNVLLKNNLTACIADFGLALKFEAGKSATHGQVGTRRYMAPEVLEGAINF
QRDAFLRIDMYAMGLVLWELASRCTAADGPVDEYMLPFEEEIGQHPSLED
MQEVVVHKKKRPVLRDYWQKHAGMAMLCETIEECWDHDAEARLSAGCVGE
RITQMQRL
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 chain3q4t Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q4t Small Molecules Dorsomorphin and LDN-193189 Inhibit Myostatin/GDF8 Signaling and Promote Functional Myoblast Differentiation.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		A217 K219 L247 T267 F269 H270 G273 D277 L329
Binding residue
(residue number reindexed from 1)		A42 K44 L72 T92 F94 H95 G98 D102 L154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D322 K324 N327 D340 T362
Catalytic site (residue number reindexed from 1) D147 K149 N152 D165 T185
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:3q4t, PDBe:3q4t, PDBj:3q4t
PDBsum3q4t
PubMed25368322
UniProtP27037|AVR2A_HUMAN Activin receptor type-2A (Gene Name=ACVR2A)

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