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Structure paper

TitleChemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Journal, issue, pagesScience, Vol. 381, Page 794-799, Year 2023
Publish dateFeb 21, 2023 (structure data deposition date)
AuthorsSchulze, C.J. / Seamon, K.J. / Zhao, Y. / Yang, Y.C. / Cregg, J. / Kim, D. / Tomlinson, A. / Choy, T.J. / Wang, Z. / Sang, B. ...Schulze, C.J. / Seamon, K.J. / Zhao, Y. / Yang, Y.C. / Cregg, J. / Kim, D. / Tomlinson, A. / Choy, T.J. / Wang, Z. / Sang, B. / Pourfarjam, Y. / Lucas, J. / Cuevas-Navarro, A. / Ayala-Santos, C. / Vides, A. / Li, C. / Marquez, A. / Zhong, M. / Vemulapalli, V. / Weller, C. / Gould, A. / Whalen, D.M. / Salvador, A. / Milin, A. / Saldajeno-Concar, M. / Dinglasan, N. / Chen, A. / Evans, J. / Knox, J.E. / Koltun, E.S. / Singh, M. / Nichols, R. / Wildes, D. / Gill, A.L. / Smith, J.A.M. / Lito, P.
External linksScience / PubMed:37590355
MethodsX-ray diffraction
Resolution1.4 - 1.5 Å
Structure data

PDB-8g9p:
Tricomplex of RMC-4998, KRAS G12C, and CypA
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-8g9q:
Tricomplex of Compound-1, KRAS G12C, and CypA
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-GNP:
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / GppNHp, GMPPNP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-YV2:
(2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name)

ChemComp-HOH:
WATER

ChemComp-YV6:
methyl (3S)-1-(N-{4-[(pyridin-2-yl)disulfanyl]butanoyl}-L-valyl-3-hydroxy-L-phenylalanyl)-1,2-diazinane-3-carboxylate

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN/INHIBITOR / inhibitor / complex / small GTPase / cancer / tricomplex / SIGNALING PROTEIN-INHIBITOR complex

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