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Structure paper

TitleDiscovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 8782-8807, Year 2023
Publish dateApr 24, 2023 (structure data deposition date)
AuthorsMichaelides, I.N. / Collie, G.W. / Borjesson, U. / Vasalou, C. / Alkhatib, O. / Barlind, L. / Cheung, T. / Dale, I.L. / Embrey, K.J. / Hennessy, E.J. ...Michaelides, I.N. / Collie, G.W. / Borjesson, U. / Vasalou, C. / Alkhatib, O. / Barlind, L. / Cheung, T. / Dale, I.L. / Embrey, K.J. / Hennessy, E.J. / Khurana, P. / Koh, C.M. / Lamb, M.L. / Liu, J. / Moss, T.A. / O'Neill, D.J. / Phillips, C. / Shaw, J. / Snijder, A. / Storer, R.I. / Stubbs, C.J. / Han, F. / Li, C. / Qiao, J. / Sun, D.Q. / Wang, J. / Wang, P. / Yang, W.
External linksJ. Med. Chem. / PubMed:37343272
MethodsX-ray diffraction
Resolution1.77 - 2.631 Å
Structure data

PDB-8ouu:
Crystal structure of D1228V c-MET bound by compound 29
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-8ouv:
Crystal structure of D1228V c-MET bound by compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.783 Å

PDB-8ov7:
Crystal structure of D1228V c-MET bound by compound 10
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8ovz:
Crystal structure of D1228V c-MET bound by compound 16
Method: X-RAY DIFFRACTION / Resolution: 2.206 Å

PDB-8ow3:
Crystal structure of wild-type c-MET bound by compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-8owg:
Crystal structure of D1228V c-MET bound by compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.631 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-FMT:
FORMIC ACID

ChemComp-W49:
5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione

ChemComp-HOH:
WATER

ChemComp-W3R:
5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione

ChemComp-CL:
Unknown entry

ChemComp-W3W:
5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione

ChemComp-IOD:
IODIDE ION

ChemComp-W3N:
1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione

ChemComp-W40:
5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase / inhibitor / cancer research / drug discovery

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