Structure of PDB 5s81 Chain B Binding Site BS01

Receptor Information
>5s81 Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVML
RHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLR
IVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVM
HSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLV
LWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNR
WFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
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 chain5s81 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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PDB5s81 XChem group deposition
Resolution1.43 Å
Binding residue
(original residue number in PDB)		V214 A233 K235 L281 T283 Y285 H286 G289 D293 L343 A353
Binding residue
(residue number reindexed from 1)		V7 A26 K28 L74 T76 Y78 H79 G82 D86 L133 A143
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:5s81, PDBe:5s81, PDBj:5s81
PDBsum5s81
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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