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Structure paper

TitleDiscovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 6940-6952, Year 2022
Publish dateApr 12, 2021 (structure data deposition date)
AuthorsKettle, J.G. / Bagal, S.K. / Bickerton, S. / Bodnarchuk, M.S. / Boyd, S. / Breed, J. / Carbajo, R.J. / Cassar, D.J. / Chakraborty, A. / Cosulich, S. ...Kettle, J.G. / Bagal, S.K. / Bickerton, S. / Bodnarchuk, M.S. / Boyd, S. / Breed, J. / Carbajo, R.J. / Cassar, D.J. / Chakraborty, A. / Cosulich, S. / Cumming, I. / Davies, M. / Davies, N.L. / Eatherton, A. / Evans, L. / Feron, L. / Fillery, S. / Gleave, E.S. / Goldberg, F.W. / Hanson, L. / Harlfinger, S. / Howard, M. / Howells, R. / Jackson, A. / Kemmitt, P. / Lamont, G. / Lamont, S. / Lewis, H.J. / Liu, L. / Niedbala, M.J. / Phillips, C. / Polanski, R. / Raubo, P. / Robb, G. / Robinson, D.M. / Ross, S. / Sanders, M.G. / Tonge, M. / Whiteley, R. / Wilkinson, S. / Yang, J. / Zhang, W.
External linksJ. Med. Chem. / PubMed:35471939
MethodsX-ray diffraction
Resolution1.18 - 2.38 Å
Structure data

PDB-7o70:
KRasG12C ligand complex
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7o83:
KRasG12C ligand complex
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-7oo7:
KRasG12C ligand complex
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

Chemicals

ChemComp-V4T:
1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2

ChemComp-MG:
Unknown entry

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

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-V52:
1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

ChemComp-VLE:
1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Inhibitor / Inhibitor complex

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