Structure of PDB 6eix Chain A Binding Site BS01

Receptor Information
>6eix Chain A (length=312) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSGLPFLVQRTVAREITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRD
EKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSL
YDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKN
ILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETI
QVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSF
EDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRI
KKTLTKIDNSLD
Ligand information
Ligand IDA3F
InChIInChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
InChIKeyCJLMANFTWLNAKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
CACTVS 3.370COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3
ACDLabs 12.01Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)c1)c2)c3
FormulaC20 H20 N2 O4
Name3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
ChEMBLCHEMBL1230714
DrugBank
ZINCZINC000058638788
PDB chain6eix Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6eix Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with K02288
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V214 A233 K235 L281 T283 H286 G289 S290 D293 L343
Binding residue
(residue number reindexed from 1)		V23 A42 K44 L90 T92 H95 G98 S99 D102 L152
Annotation score1
Binding affinityBindingDB: IC50=35nM
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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Cellular Component
External links
PDB RCSB:6eix, PDBe:6eix, PDBj:6eix
PDBsum6eix
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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