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TitleOptimization of Covalent Warhead Trajectory for KRAS G12C Active-State Inhibition.
Journal, issue, pagesJ. Med. Chem., Vol. 69, Page 5925-5934, Year 2026
Publish dateJan 22, 2026 (structure data deposition date)
AuthorsCondakes, M.L. / Civiello, R.L. / Lakkaraju, S.K. / Sloane, J.L. / Chourb, L.S. / Downes, D.P. / Drexler, D.M. / Dzhekieva, L. / El-Samin, M. / Levins, C. ...Condakes, M.L. / Civiello, R.L. / Lakkaraju, S.K. / Sloane, J.L. / Chourb, L.S. / Downes, D.P. / Drexler, D.M. / Dzhekieva, L. / El-Samin, M. / Levins, C. / Meyer, M.J. / Mosure, K. / Parker, M.F. / Qi, J. / Ruzanov, M. / Sheriff, S. / Stedman, J. / Szapiel, N. / Thompson, R.L. / Zhang, Z. / Zhuo, X. / Stewart, M.L. / Bronson, J.J.
External linksJ. Med. Chem. / PubMed:41769786
MethodsX-ray diffraction
Resolution1.489 Å
Structure data

PDB-10jt:
CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
Method: X-RAY DIFFRACTION / Resolution: 1.489 Å

Chemicals

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

PDB-1c5k:
THE STRUCTURE OF TOLB, AN ESSENTIAL COMPONENT OF THE TOL-DEPENDENT TRANSLOCATION SYSTEM AND ITS INTERACTIONS WITH THE TRANSLOCATION DOMAIN OF COLICIN E9

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / KRAS / GTPASE / INHIBITOR

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