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Structure paper

TitleStructure-Based Discovery of a Series of Covalent, Orally Bioavailable, and Selective BFL1 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 22055-22079, Year 2024
Publish dateAug 19, 2024 (structure data deposition date)
AuthorsPalisse, A. / Cheung, T. / Blokhuis, A. / Cogswell, T. / Martins, B.S. / Riemens, R. / Schellekens, R. / Battocchio, G. / Jansen, C. / Cottee, M.A. ...Palisse, A. / Cheung, T. / Blokhuis, A. / Cogswell, T. / Martins, B.S. / Riemens, R. / Schellekens, R. / Battocchio, G. / Jansen, C. / Cottee, M.A. / Ornell, K. / Sacchetto, C. / Leon, L. / van Hoek-Emmelot, M. / Bostock, M. / Brauer, B.L. / Beaumont, K. / Lucas, S.C.C. / Ahmed, S. / Blackwell, J.H. / Borjesson, U. / Gohlke, A. / Gramatikov, I.M.T. / Hargreaves, D. / van Hoeven, V. / Kantae, V. / Kupcova, L. / Milbradt, A.G. / Seneviratne, U. / Su, N. / Vales, J. / Wang, H. / White, M.J. / Kinzel, O.
External linksJ. Med. Chem. / PubMed:39641779
MethodsX-ray diffraction
Resolution1.075 - 1.463 Å
Structure data

PDB-9gip:
BFL1 covalently bound to inhibitor compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.463 Å

PDB-9giq:
BFL1 covalently bound to inhibitor compound 13
Method: X-RAY DIFFRACTION / Resolution: 1.421 Å

PDB-9gir:
BFL1 covalently bound to inhibitor compound 39
Method: X-RAY DIFFRACTION / Resolution: 1.075 Å

PDB-9gis:
BFL1 covalently bound to inhibitor compound 17
Method: X-RAY DIFFRACTION / Resolution: 1.387 Å

PDB-9git:
BFL1 covalently bound to inhibitor compound 43
Method: X-RAY DIFFRACTION / Resolution: 1.145 Å

Chemicals

PDB-1ily:
Solution Structure of Ribosomal Protein L18 of Thermus thermophilus

ChemComp-HOH:
WATER

ChemComp-BUD:
(2S,3S)-butane-2,3-diol

PDB-1ilv:
Crystal Structure Analysis of the TM107

PDB-1ilx:
Excited State Dynamics in Photosystem II Revised. New Insights from the X-ray Structure.

PDB-1ilu:
X-RAY CRYSTAL STRUCTURE THE TWO SITE-SPECIFIC MUTANTS ILE7SER AND PHE110SER OF AZURIN FROM PSEUDOMONAS AERUGINOSA

PDB-1ilw:
Crystal Structure of Pyrazinamidase/Nicotinamidase of Pyrococcus horikoshii

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / BFL / BCL / covalent / inhibitor

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