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Structure paper

TitleActivation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Journal, issue, pagesNat Commun, Vol. 11, Page 6387-6387, Year 2020
Publish dateMar 9, 2020 (structure data deposition date)
AuthorsFerri, E. / Le Thomas, A. / Wallweber, H.A. / Day, E.S. / Walters, B.T. / Kaufman, S.E. / Braun, M.G. / Clark, K.R. / Beresini, M.H. / Mortara, K. ...Ferri, E. / Le Thomas, A. / Wallweber, H.A. / Day, E.S. / Walters, B.T. / Kaufman, S.E. / Braun, M.G. / Clark, K.R. / Beresini, M.H. / Mortara, K. / Chen, Y.A. / Canter, B. / Phung, W. / Liu, P.S. / Lammens, A. / Ashkenazi, A. / Rudolph, J. / Wang, W.
External linksNat Commun / PubMed:33318494
MethodsX-ray diffraction
Resolution1.736 - 2.737 Å
Structure data

PDB-6w39:
Structure of unphosphorylated IRE1 in complex with G-1749
Method: X-RAY DIFFRACTION / Resolution: 1.736 Å

PDB-6w3a:
Structure of unphosphorylated IRE1 in complex with G-7658
Method: X-RAY DIFFRACTION / Resolution: 2.606 Å

PDB-6w3b:
Structure of apo unphosphorylated IRE1
Method: X-RAY DIFFRACTION / Resolution: 2.57 Å

PDB-6w3c:
Structure of phosphorylated apo IRE1
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6w3e:
Structure of phosphorylated IRE1 in complex with G-0701
Method: X-RAY DIFFRACTION / Resolution: 2.737 Å

PDB-6w3k:
Structure of unphosphorylated human IRE1 bound to G-9807
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

Chemicals

ChemComp-SJG:
ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate

ChemComp-HOH:
WATER

ChemComp-SJM:
~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide

ChemComp-SJV:
methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate

ChemComp-SJS:
4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase / UPR / TRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor / allosteric activator / TRANSFERASE-TRANSFERASE INHIBITOR complex

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