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TitleDiscovery of Conformationally Constrained ALK2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 4707-4725, Year 2024
Publish dateJan 17, 2023 (structure data deposition date)
AuthorsGonzalez-Alvarez, H. / Ensan, D. / Xin, T. / Wong, J.F. / Zepeda-Velazquez, C.A. / Cros, J. / Sweeney, M.N. / Hoffer, L. / Kiyota, T. / Wilson, B.J. ...Gonzalez-Alvarez, H. / Ensan, D. / Xin, T. / Wong, J.F. / Zepeda-Velazquez, C.A. / Cros, J. / Sweeney, M.N. / Hoffer, L. / Kiyota, T. / Wilson, B.J. / Aman, A. / Roberts, O. / Isaac, M.B. / Bullock, A.N. / Smil, D. / Al-Awar, R.
External linksJ. Med. Chem. / PubMed:38498998
MethodsX-ray diffraction
Resolution2.23 - 2.26 Å
Structure data

PDB-8c7w:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-8c7z:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

Chemicals

ChemComp-U0C:
6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-NH4:
AMMONIUM ION

ChemComp-TZX:
9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine

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

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