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Structure paper

TitleDiscovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 13, Page 84-91, Year 2022
Publish dateJun 29, 2021 (structure data deposition date)
AuthorsChan, B.K. / Seward, E. / Lainchbury, M. / Brewer, T.F. / An, L. / Blench, T. / Cartwright, M.W. / Chan, G.K.Y. / Choo, E.F. / Drummond, J. ...Chan, B.K. / Seward, E. / Lainchbury, M. / Brewer, T.F. / An, L. / Blench, T. / Cartwright, M.W. / Chan, G.K.Y. / Choo, E.F. / Drummond, J. / Elliott, R.L. / Gancia, E. / Gazzard, L. / Hu, B. / Jones, G.E. / Luo, X. / Madin, A. / Malhotra, S. / Moffat, J.G. / Pang, J. / Salphati, L. / Sneeringer, C.J. / Stivala, C.E. / Wei, B. / Wang, W. / Wu, P. / Heffron, T.P.
External linksAcs Med. Chem. Lett. / PubMed:35059127
MethodsX-ray diffraction
Resolution1.5 - 2.332 Å
Structure data

PDB-7r9l:
Crystal structure of HPK1 in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.332 Å

PDB-7r9n:
Crystal structure of HPK1 in complex with GNE1858
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7r9p:
Crystal structure of HPK1 in complex with compound 14
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-7r9t:
Crystal structure of HPK1 in complex with compound 17
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-2YE:
2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-F97:
N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine

ChemComp-EDO:
1,2-ETHANEDIOL

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

ChemComp-2WI:
6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide

ChemComp-SO4:
SULFATE ION

ChemComp-2TR:
6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / inhibitor / MAP4K1 / TRANSFERASE-TRANSFERASE INHIBITOR complex

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