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TitleHalogen Bonding on Water─A Drop in the Ocean?
Journal, issue, pagesJ Chem Theory Comput, Vol. 20, Page 10716-10730, Year 2024
Publish dateNov 29, 2023 (structure data deposition date)
AuthorsEngelhardt, M.U. / Zimmermann, M.O. / Dammann, M. / Stahlecker, J. / Poso, A. / Kronenberger, T. / Kunick, C. / Stehle, T. / Boeckler, F.M.
External linksJ Chem Theory Comput / PubMed:39291905
MethodsX-ray diffraction
Resolution2.22 Å
Structure data

PDB-8r8e:
DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

Chemicals


ChemComp, No image

ChemComp-YOX:
Unknown entry

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SO4:
SULFATE ION

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Small Molecule / Kinase / Halogen Bond / Water interaction

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