Structure of PDB 6srh Chain B Binding Site BS01

Receptor Information
>6srh Chain B (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNT
VMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVS
CLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIAD
LGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDI
WAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQR
PNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
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 chain6srh 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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PDB6srh Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117
Resolution1.25 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)		V10 A29 K31 L77 T79 Y81 H82 G85 D89 L139 A149
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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Cellular Component
External links
PDB RCSB:6srh, PDBe:6srh, PDBj:6srh
PDBsum6srh
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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