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Structure paper

TitleDiscovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 14, Page 1848-1856, Year 2023
Publish dateSep 26, 2023 (structure data deposition date)
AuthorsBoerth, J.A. / Chinn, A.J. / Schimpl, M. / Bommakanti, G. / Chan, C. / Code, E.L. / Giblin, K.A. / Gohlke, A. / Hansel, C.S. / Jin, M. ...Boerth, J.A. / Chinn, A.J. / Schimpl, M. / Bommakanti, G. / Chan, C. / Code, E.L. / Giblin, K.A. / Gohlke, A. / Hansel, C.S. / Jin, M. / Kavanagh, S.L. / Lamb, M.L. / Lane, J.S. / Larner, C.J.B. / Mfuh, A.M. / Moore, R.K. / Puri, T. / Quinn, T.R. / Ye, M. / Robbins, K.J. / Gancedo-Rodrigo, M. / Tang, H. / Walsh, J. / Ware, J. / Wrigley, G.L. / Reddy, I.K. / Zhang, Y. / Grimster, N.P.
External linksAcs Med. Chem. Lett. / PubMed:38116444
MethodsX-ray diffraction
Resolution2.001 - 2.483 Å
Structure data

PDB-8qng:
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1)
Method: X-RAY DIFFRACTION / Resolution: 2.197 Å

PDB-8qnh:
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23)
Method: X-RAY DIFFRACTION / Resolution: 2.001 Å

PDB-8qni:
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine compound 25)
Method: X-RAY DIFFRACTION / Resolution: 2.483 Å

Chemicals

ChemComp-W89:
2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

ChemComp-ZN:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-Z3N:
2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one

ChemComp-W7R:
2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide

Source
  • homo sapiens (human)
KeywordsLIGASE / E3 Ubiquitin ligase / allosteric inhibition / structure based drug design

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