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TitleExplicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
Journal, issue, pagesJ Chem Theory Comput, Vol. 16, Page 7184-7194, Year 2020
Publish dateJun 24, 2020 (structure data deposition date)
AuthorsTurupcu, A. / Tirado-Rives, J. / Jorgensen, W.L.
External linksJ Chem Theory Comput / PubMed:33048555
MethodsX-ray diffraction
Resolution2.02350796538 Å
Structure data

PDB-6xjk:
JAK2 JH2 in complex with JAK067
Method: X-RAY DIFFRACTION / Resolution: 2.02350796538 Å

Chemicals

ChemComp-V4D:
4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / PSEUDOKINASE DOMAIN / INHIBITOR / COMPLEX / TRANSFERASE / TRANSFERASE-INHIBITOR COMPLEX

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