Structure of PDB 5s85 Chain A Binding Site BS03

Receptor Information
>5s85 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTVARDITLLCVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELY
NTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDT
VSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIAD
LGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARR
MVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTL
TSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDLU8
InChIInChI=1S/C27H32N2O3/c1-18-23(21-8-6-19(7-9-21)20-10-12-29(2)13-11-20)16-28-17-24(18)22-14-25(30-3)27(32-5)26(15-22)31-4/h6-9,14-17,20H,10-13H2,1-5H3
InChIKeyCNEAZWBYXISKKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCN(CC4)C
CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCN(C)CC4
FormulaC27 H32 N2 O3
Name4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
ChEMBLCHEMBL4633241
DrugBank
ZINC
PDB chain5s85 Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s85 XChem group deposition
Resolution1.33 Å
Binding residue
(original residue number in PDB)		W227 I266
Binding residue
(residue number reindexed from 1)		W25 I64
Annotation score1
Binding affinityBindingDB: IC50=29nM
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:5s85, PDBe:5s85, PDBj:5s85
PDBsum5s85
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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