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TitleWater Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes─Insights from Simulation and Experiment.
Journal, issue, pagesJ. Phys. Chem. B, Vol. 126, Page 9985-9999, Year 2022
Publish dateAug 16, 2021 (structure data deposition date)
AuthorsWehrhan, L. / Leppkes, J. / Dimos, N. / Loll, B. / Koksch, B. / Keller, B.G.
External linksJ. Phys. Chem. B / PubMed:36409613
MethodsX-ray diffraction
Resolution1.18 Å
Structure data

PDB-7ph1:
Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • bos taurus (domestic cattle)
KeywordsHYDROLASE / HYDROLASE INHIBITORS / METAL-BINDING / SERINE PROTEASE / HYDROLASE-2 INHIBITOR COMPLEX

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