9C94

Crystal structure of menin in complex with inhibitor compound 20

This is a non-PDB format compatible entry.

Summary for 9C94

• Entry DOI: 10.2210/pdb9c94/pdb
• Related: 9C92 9C93
• Descriptor: Menin, {5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone (3 entities in total)
• Functional Keywords: protein binding, protein binding-inhibitor complex, protein binding/inhibitor
• Biological source: Homo sapiens (human); More
• Total number of polymer chains: 2
• Total formula weight: 115066.22

Authors

Bester, S.M.,Wu, W.-I.,Mou, T.-C. (deposition date: 2024-06-13, release date: 2025-01-15)

• Primary citation: 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.; Design of Potent Menin-KMT2A Interaction Inhibitors with Improved In Vitro ADME Properties and Reduced hERG Affinity; Acs Med.Chem.Lett., 2024; DOI: 10.1021/acsmedchemlett.4c00311

Experimental method

X-RAY DIFFRACTION (1.98 Å)