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Structure paper

TitleDiscovery of quinazoline HPK1 inhibitors with high cellular potency.
Journal, issue, pagesBioorg. Med. Chem., Vol. 92, Page 117423-117423, Year 2023
Publish dateFeb 1, 2023 (structure data deposition date)
AuthorsToure, M. / Johnson, T. / Li, B. / Schmidt, R. / Ma, H. / Neagu, C. / Lopez, A.U. / Wang, Y. / Guler, S. / Xiao, Y. ...Toure, M. / Johnson, T. / Li, B. / Schmidt, R. / Ma, H. / Neagu, C. / Lopez, A.U. / Wang, Y. / Guler, S. / Xiao, Y. / Henkes, R. / Ho, K. / Zhang, S. / Chu, C.L. / Gundra, U.M. / Porichis, F. / Li, L. / Maurer, C.K. / Fang, Z. / Musil, D. / DiPoto, M. / Friis, E. / Jones, R. / Jones, C. / Cummings, J. / Chekler, E. / Tanzer, E.M. / Huck, B. / Sherer, B.
External linksBioorg. Med. Chem. / PubMed:37531921
MethodsX-ray diffraction
Resolution1.941 - 2.821 Å
Structure data

PDB-8cdw:
CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 7-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.941 Å

PDB-8cij:
CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one
Method: X-RAY DIFFRACTION / Resolution: 2.821 Å

Chemicals

ChemComp-UES:
~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

ChemComp-HOH:
WATER

ChemComp-USF:
2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PROTEIN KINASE / SIGNALING PROTEIN / MAP4K1 / HEMATOPOIETIC PROGENITOR KINASE

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