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TitleDiscovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 3484-3493, Year 2014
Publish dateJan 7, 2014 (structure data deposition date)
AuthorsCrawford, T.D. / Ndubaku, C.O. / Chen, H. / Boggs, J.W. / Bravo, B.J. / Delatorre, K. / Giannetti, A.M. / Gould, S.E. / Harris, S.F. / Magnuson, S.R. ...Crawford, T.D. / Ndubaku, C.O. / Chen, H. / Boggs, J.W. / Bravo, B.J. / Delatorre, K. / Giannetti, A.M. / Gould, S.E. / Harris, S.F. / Magnuson, S.R. / McNamara, E. / Murray, L.J. / Nonomiya, J. / Sambrone, A. / Schmidt, S. / Smyczek, T. / Stanley, M. / Vitorino, P. / Wang, L. / West, K. / Wu, P. / Ye, W.
External linksJ. Med. Chem. / PubMed:24673130
MethodsX-ray diffraction
Resolution2.1 - 2.27 Å
Structure data

PDB-4obo:
MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4obp:
MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-4obq:
MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

Chemicals

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

ChemComp-NA:
Unknown entry

ChemComp-2QV:
6-(3-chlorophenyl)quinazolin-4-amine

ChemComp-HOH:
WATER

ChemComp-MG:
Unknown entry

ChemComp-2QU:
6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine

ChemComp-2QT:
N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide

Source
  • homo sapiens (human)
Keywordstransferase/transferase inhibitor / kinase / transferase-transferase inhibitor complex

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