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TitleRationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
Journal, issue, pagesJ. Mol. Biol., Vol. 429, Page 1684-1704, Year 2017
Publish dateJan 20, 2017 (structure data deposition date)
AuthorsLu, Y. / Knapp, M. / Crawford, K. / Warne, R. / Elling, R. / Yan, K. / Doyle, M. / Pardee, G. / Zhang, L. / Ma, S. ...Lu, Y. / Knapp, M. / Crawford, K. / Warne, R. / Elling, R. / Yan, K. / Doyle, M. / Pardee, G. / Zhang, L. / Ma, S. / Mamo, M. / Ornelas, E. / Pan, Y. / Bussiere, D. / Jansen, J. / Zaror, I. / Lai, A. / Barsanti, P. / Sim, J.
External linksJ. Mol. Biol. / PubMed:28433539
MethodsX-ray diffraction
Resolution2.5 - 3 Å
Structure data

PDB-5uk8:
The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-5ukj:
The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-5ul1:
The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-8DV:
(R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine

ChemComp-HOH:
WATER

ChemComp-3K6:
N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide

ChemComp-8DY:
3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/SIGNALING PROTEIN/INHIBITOR / inhibitor / lipid kinase / mutation / ATR / TRANSFERASE-SIGNALING PROTEIN-INHIBITOR complex

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