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Structure paper

TitlePreclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor.
Journal, issue, pagesBlood, Vol. 142, Page 62-72, Year 2023
Publish dateDec 21, 2022 (structure data deposition date)
AuthorsGomez, E.B. / Ebata, K. / Randeria, H.S. / Rosendahl, M.S. / Cedervall, E.P. / Morales, T.H. / Hanson, L.M. / Brown, N.E. / Gong, X. / Stephens, J. ...Gomez, E.B. / Ebata, K. / Randeria, H.S. / Rosendahl, M.S. / Cedervall, E.P. / Morales, T.H. / Hanson, L.M. / Brown, N.E. / Gong, X. / Stephens, J. / Wu, W. / Lippincott, I. / Ku, K.S. / Walgren, R.A. / Abada, P.B. / Ballard, J.A. / Allerston, C.K. / Brandhuber, B.J.
External linksBlood / PubMed:36796019
MethodsX-ray diffraction
Resolution1.334 - 1.498 Å
Structure data

PDB-8fll:
Crystal structure of BTK kinase domain in complex with pirtobrutinib
Method: X-RAY DIFFRACTION / Resolution: 1.498 Å

PDB-8fln:
Crystal structure of BTK C481S kinase domain in complex with pirtobrutinib
Method: X-RAY DIFFRACTION / Resolution: 1.334 Å

Chemicals

ChemComp-Y7W:
pirtobrutinib / medication, anticancer*YM

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-HOH:
WATER

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

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