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Structure paper

TitleFragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 5437-5444, Year 2015
Publish dateMar 31, 2015 (structure data deposition date)
AuthorsSmith, C.R. / Dougan, D.R. / Komandla, M. / Kanouni, T. / Knight, B. / Lawson, J.D. / Sabat, M. / Taylor, E.R. / Vu, P. / Wyrick, C.
External linksJ. Med. Chem. / PubMed:26087137
MethodsX-ray diffraction
Resolution1.6 - 2 Å
Structure data

PDB-4z3v:
Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine Kinase
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4zly:
Crystal Structure of Bruton's Tyrosine Kinase bound to a Cinnoline Fragment
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-4zlz:
Crystal Structure of Bruton's Tyrosine Kinase in complex with a substituted Cinnoline
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-IMD:
IMIDAZOLE

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-4L6:
4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide

ChemComp-HOH:
WATER

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

ChemComp-4RU:
4-aminocinnoline-3-carboxamide

ChemComp-4RV:
4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / cytoplasmic tyrosine kinase / transcriptional regulation / nuclear factor-kappaB / Transferase/Transferase Inhibitor / Transferase-Transferase Inhibitor complex

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