Structure of PDB 6z36 Chain B Binding Site BS01

Receptor Information
>6z36 Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYN
TVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTV
SCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADL
GLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIW
AFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRP
NIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI
Ligand information
Ligand IDQ5Z
InChIInChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3
InChIKeyWGZBSMWSGOJXPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4
FormulaC26 H30 N2 O3
Name4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
ChEMBLCHEMBL4635321
DrugBank
ZINC
PDB chain6z36 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6z36 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118
Resolution1.37 Å
Binding residue
(original residue number in PDB)		V214 A233 K235 L281 T283 Y285 H286 G289 L343 A353
Binding residue
(residue number reindexed from 1)		V11 A30 K32 L78 T80 Y82 H83 G86 L138 A148
Annotation score1
Binding affinityBindingDB: IC50=54nM
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:6z36, PDBe:6z36, PDBj:6z36
PDBsum6z36
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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