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TitleNovel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 7261-7272, Year 2018
Publish dateMay 10, 2018 (structure data deposition date)
AuthorsHudson, L. / Mui, J. / Vazquez, S. / Carvalho, D.M. / Williams, E. / Jones, C. / Bullock, A.N. / Hoelder, S.
External linksJ. Med. Chem. / PubMed:30085668
MethodsX-ray diffraction
Resolution1.98 - 2.2 Å
Structure data

PDB-6gi6:
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core.
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-6gin:
Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group.
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6gip:
Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core.
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

Chemicals

ChemComp-EZB:
5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-IR2:
3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one

ChemComp-EUN:
2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Kinase / BMP / inhibitor / signalling

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