Structure of PDB 6z36 Chain A Binding Site BS02

Receptor Information
>6z36 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETEL
YNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLD
TVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCC
IADLGLAVMHSRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWE
VARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFS
DPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
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 A Residue 805 [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)		R202 V204 R206 W227
Binding residue
(residue number reindexed from 1)		R1 V3 R5 W26
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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