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TitleComputationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Journal, issue, pagesChemmedchem, Vol. 15, Page 827-832, Year 2020
Publish dateOct 30, 2019 (structure data deposition date)
AuthorsMortier, J. / Friberg, A. / Badock, V. / Moosmayer, D. / Schroeder, J. / Steigemann, P. / Siegel, F. / Gradl, S. / Bauser, M. / Hillig, R.C. ...Mortier, J. / Friberg, A. / Badock, V. / Moosmayer, D. / Schroeder, J. / Steigemann, P. / Siegel, F. / Gradl, S. / Bauser, M. / Hillig, R.C. / Briem, H. / Eis, K. / Bader, B. / Nguyen, D. / Christ, C.D.
External linksChemmedchem / PubMed:32237114
MethodsX-ray diffraction
Resolution1.16 - 1.64 Å
Structure data

PDB-6tam:
X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 3)
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-6tan:
X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17)
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-MZQ:
7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one

ChemComp-HOH:
WATER

ChemComp-MZN:
7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / KRAS / INHIBITOR / COVALENT BINDING

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