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Structure paper

TitleIdentification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 13384-13399, Year 2023
Publish dateJun 15, 2023 (structure data deposition date)
AuthorsTaylor, A.M. / Williams, B.R. / Giordanetto, F. / Kelley, E.H. / Lescarbeau, A. / Shortsleeves, K. / Tang, Y. / Walters, W.P. / Arrazate, A. / Bowman, C. ...Taylor, A.M. / Williams, B.R. / Giordanetto, F. / Kelley, E.H. / Lescarbeau, A. / Shortsleeves, K. / Tang, Y. / Walters, W.P. / Arrazate, A. / Bowman, C. / Brophy, E. / Chan, E.W. / Deshmukh, G. / Greisman, J.B. / Hunsaker, T.L. / Kipp, D.R. / Saenz Lopez-Larrocha, P. / Maddalo, D. / Martin, I.J. / Maragakis, P. / Merchant, M. / Murcko, M. / Nisonoff, H. / Nguyen, V. / Orozco, O. / Owen, C. / Pierce, L. / Schmidt, M. / Shaw, D.E. / Smith, S. / Therrien, E. / Tran, J.C. / Watters, J. / Waters, N.J. / Wilbur, J. / Willmore, L.
External linksJ. Med. Chem. / PubMed:37774359
MethodsX-ray diffraction
Resolution1.84 - 2.4 Å
Structure data

PDB-8t6d:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-8t6g:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-8t7q:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8t8q:
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-YR2:
(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine

ChemComp-HOH:
WATER

ChemComp-YT2:
(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol

ChemComp-ZH5:
1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine

ChemComp-ZJX:
1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Phosphatase / Tumor target / inhibitor / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex

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