Structure of PDB 6uns Chain B Binding Site BS01

Receptor Information
>6uns Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARQITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYN
TVMLRHENILGFIASDMTSRSSTQLWLITHYHEMGSLYDYLQLTTLDTVS
CLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLG
LAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWA
FGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPN
IPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIAATLT
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 chain6uns Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uns Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 L263 T283 H284 Y285 H286 E287 G289 L343 A353
Binding residue
(residue number reindexed from 1)		V11 V19 A30 L60 T79 H80 Y81 H82 E83 G85 L137 A147
Annotation score1
Binding affinityBindingDB: IC50=17nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6uns, PDBe:6uns, PDBj:6uns
PDBsum6uns
PubMed34400635
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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