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TitleDesign of Potent Menin-KMT2A Interaction Inhibitors with Improved In Vitro ADME Properties and Reduced hERG Affinity.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 16, Page 224-233, Year 2025
Publish dateJun 13, 2024 (structure data deposition date)
AuthorsChapsal, B.D. / Kimbrough, J.R. / Bester, S.M. / Bergstrom, A. / Backos, D.S. / Campos, B. / McDonald, M.G. / Abrahamsen, R. / Allen, A.C. / Doerner Barbour, P.M. ...Chapsal, B.D. / Kimbrough, J.R. / Bester, S.M. / Bergstrom, A. / Backos, D.S. / Campos, B. / McDonald, M.G. / Abrahamsen, R. / Allen, A.C. / Doerner Barbour, P.M. / Bettendorf, T. / Boys, M.L. / Brown, K. / Chicarelli, M.J. / Cook, A.W. / Crooks, A.L. / Cruz, C.L. / Dahlke, J.R. / Eide, A. / Fell, J.B. / Fulton, J.L. / Gargus, M. / Gaudino, J.J. / Guarnieri, A.L. / Hansen, E.P. / Holt, M.C. / Kahn, D.R. / Laird, E.R. / Larsen, P.D. / Linwood, R. / Martinson, M.C. / McCown, J. / Mejia, M.J. / Moreno, D.A. / Mou, T.C. / Newhouse, B. / O'Leary, J.M. / Rodriguez, M.E. / Singh, A. / Sinik, L. / Strand, K.A. / Touney, E.E. / Wollenberg, L.A. / Wong, J. / Zhou, Y. / Fischer, J.P. / Allen, S.
External linksAcs Med. Chem. Lett. / PubMed:39967615
MethodsX-ray diffraction
Resolution1.85 - 1.98 Å
Structure data

PDB-9c92:
Crystal structure of menin in complex with inhibitor compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-9c93:
Crystal structure of menin in complex with inhibitor compound 26
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-9c94:
Crystal structure of menin in complex with inhibitor compound 20
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

PDB-1ave:
CRYSTAL STRUCTURE OF HEN EGG-WHITE APO-AVIDIN IN RELATION TO ITS THERMAL STABILITY PROPERTIES

ChemComp-HOH:
WATER

PDB-1avf:
ACTIVATION INTERMEDIATE 2 OF HUMAN GASTRICSIN FROM HUMAN STOMACH

ChemComp-K:
Unknown entry

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-SO4:
SULFATE ION

PDB-1avg:
THROMBIN INHIBITOR FROM TRIATOMA PALLIDIPENNIS

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING/INHIBITOR / PROTEIN BINDING / PROTEIN BINDING-INHIBITOR COMPLEX

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