Structure of PDB 5oxg Chain D Binding Site BS01

Receptor Information
>5oxg Chain D (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYN
TVMLRHENILGFIASDMTSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCL
RIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLG
LAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWA
FGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPN
IPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDB4B
InChIInChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
InChIKeyBBDGBGOVJPEFBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c2cccnc2c1)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6
CACTVS 3.385C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5cccc6ncccc56
FormulaC25 H22 N6
Name5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
ChEMBLCHEMBL2385591
DrugBank
ZINCZINC000096173500
PDB chain5oxg Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oxg Structural basis for the potent and selective binding of LDN-212854 to the BMP receptor kinase ALK2.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 L263 T283 Y285 H286 E287 G289 D293 L343 A353
Binding residue
(residue number reindexed from 1)		V11 V19 A30 L60 T77 Y79 H80 E81 G83 D87 L137 A147
Annotation score1
Binding affinityBindingDB: IC50=26nM
Enzymatic activity
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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Cellular Component
External links
PDB RCSB:5oxg, PDBe:5oxg, PDBj:5oxg
PDBsum5oxg
PubMed28918311
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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