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TitleFragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 4546-4552, Year 2014
Publish dateJul 23, 2014 (structure data deposition date)
AuthorsWang, L. / Stanley, M. / Boggs, J.W. / Crawford, T.D. / Bravo, B.J. / Giannetti, A.M. / Harris, S.F. / Magnuson, S.R. / Nonomiya, J. / Schmidt, S. ...Wang, L. / Stanley, M. / Boggs, J.W. / Crawford, T.D. / Bravo, B.J. / Giannetti, A.M. / Harris, S.F. / Magnuson, S.R. / Nonomiya, J. / Schmidt, S. / Wu, P. / Ye, W. / Gould, S.E. / Murray, L.J. / Ndubaku, C.O. / Chen, H.
External linksBioorg. Med. Chem. Lett. / PubMed:25139565
MethodsX-ray diffraction
Resolution2.18 - 2.58 Å
Structure data

PDB-4u43:
MAP4K4 in complex with inhibitor (compound 6)
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-4u44:
MAP4K4 in complex with inhibitor (compound 16)
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

PDB-4u45:
MAP4K4 in complex with inhibitor (compound 25)
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

Chemicals

ChemComp-3D8:
N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

ChemComp-HOH:
WATER

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-NA:
Unknown entry

ChemComp-3D9:
6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

ChemComp-MG:
Unknown entry

ChemComp-3DC:
6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

Source
  • homo sapiens (human)
KeywordsTransferase/Transferase inhibitor / kinase / Transferase-Transferase inhibitor complex

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