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TitleOptimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 56, Page 5363-5367, Year 2017
Publish dateSep 12, 2016 (structure data deposition date)
AuthorsWentsch, H.K. / Walter, N.M. / Buhrmann, M. / Mayer-Wrangowski, S. / Rauh, D. / Zaman, G.J.R. / Willemsen-Seegers, N. / Buijsman, R.C. / Henning, M. / Dauch, D. ...Wentsch, H.K. / Walter, N.M. / Buhrmann, M. / Mayer-Wrangowski, S. / Rauh, D. / Zaman, G.J.R. / Willemsen-Seegers, N. / Buijsman, R.C. / Henning, M. / Dauch, D. / Zender, L. / Laufer, S.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:28397331
MethodsX-ray diffraction
Resolution2.1 - 2.44 Å
Structure data

PDB-5tbe:
Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-5tco:
Human p38 MAP Kinase in Complex with Dibenzosuberone Compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-78L:
~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-79Q:
3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide

ChemComp-BOG:
octyl beta-D-glucopyranoside / detergent*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / p38 / kinase / inhibitor / complex / Dibenzosuberone / Human p38 MAP Kinase

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