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TitleDiscovery of BI-2493, a Pan-KRAS Inhibitor Showing In Vivo Efficacy.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 15649-15668, Year 2025
Publish dateFeb 11, 2025 (structure data deposition date)
AuthorsBroker, J. / Waterson, A.G. / Hodges, T.R. / Abbott, J.R. / Arnold, A. / Bottcher, J. / Braun, N. / Cui, J. / Fuchs, J.E. / Gerstberger, T. ...Broker, J. / Waterson, A.G. / Hodges, T.R. / Abbott, J.R. / Arnold, A. / Bottcher, J. / Braun, N. / Cui, J. / Fuchs, J.E. / Gerstberger, T. / Gogg, S. / Hanner, S. / Herdeis, L. / Howell, L.W. / Mantoulidis, A. / Mayer, M. / Phan, J. / Rocchetti, F. / Sankar, K. / Sarkar, D. / Schaaf, O. / Sensintaffar, J.L. / Sun, Q. / Wunberg, T. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:40709733
MethodsX-ray diffraction
Resolution0.953 - 1.182 Å
Structure data

PDB-9iap:
Structure of 1 in complex with GDP-KRAS
Method: X-RAY DIFFRACTION / Resolution: 1.182 Å

PDB-9iaw:
Structure of 5 in complex with GDP-KRAS
Method: X-RAY DIFFRACTION / Resolution: 0.997 Å

PDB-9iay:
Structure of 10 in complex with GDP-KRAS
Method: X-RAY DIFFRACTION / Resolution: 0.953 Å

PDB-9ib4:
Structure of 12 in complex with GDP-KRAS
Method: X-RAY DIFFRACTION / Resolution: 1.062 Å

PDB-9ib5:
Structure of 18 (BI-2493) in complex with GDP-KRAS
Method: X-RAY DIFFRACTION / Resolution: 1.011 Å

Chemicals

ChemComp-GDP:
GUANOSINE-5'-DIPHOSPHATE / GDP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

PDB-1i1p:
REFINEMENT INCLUDING EXPERIMENTAL MAD PHASES ALLOWS AN EXHAUSTIVE STUDY OF ORDERED SOLVENT MOLECULES FOR A PLATINATED DECANUCLEOTIDE

ChemComp-HOH:
WATER

PDB-1i1r:
CRYSTAL STRUCTURE OF A CYTOKINE/RECEPTOR COMPLEX

ChemComp-WYU:
(4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

PDB-1i1z:
MUTANT HUMAN LYSOZYME (Q86D)

ChemComp-VU6:
(7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile

Source
  • homo sapiens (human)
KeywordsHYDROLASE / KRAS / Ras-like P-loop GTPases / Inhibitor

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