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Structure paper

TitleDiscovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 28, Page 2939-2944, Year 2018
Publish dateMay 22, 2018 (structure data deposition date)
AuthorsQiu, H. / Liu-Bujalski, L. / Caldwell, R.D. / Follis, A.V. / Gardberg, A. / Goutopoulos, A. / Grenningloh, R. / Head, J. / Johnson, T. / Jones, R. ...Qiu, H. / Liu-Bujalski, L. / Caldwell, R.D. / Follis, A.V. / Gardberg, A. / Goutopoulos, A. / Grenningloh, R. / Head, J. / Johnson, T. / Jones, R. / Mochalkin, I. / Morandi, F. / Neagu, C. / Sherer, B.
External linksBioorg. Med. Chem. Lett. / PubMed:30122225
MethodsX-ray diffraction
Resolution1.25 - 2 Å
Structure data

PDB-6di3:
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6di5:
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-6di9:
CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

Chemicals

ChemComp-GJA:
6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-GJ7:
2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GJJ:
6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE Inhibitor / LEAD OPTIMIZATION / FRAGMENT SCREENING BY X-RAY / TRANSFERASE / TRANSFERASE-TRANSFERASE Inhibitor complex

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