Structure of PDB 3q4u Chain B Binding Site BS01

Receptor Information
>3q4u Chain B (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQRTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRE
TELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLT
TLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNG
QCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDS
YKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVV
CVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI
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 chain3q4u Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3q4u A new class of small molecule inhibitor of BMP signaling.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 L263 Y285 H286 G289 L343 A353
Binding residue
(residue number reindexed from 1)		V16 V24 A35 L65 Y87 H88 G91 L145 A155
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3q4u, PDBe:3q4u, PDBj:3q4u
PDBsum3q4u
PubMed23646137
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

[Back to BioLiP]