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Structure paper

TitleEstimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Journal, issue, pagesArxiv, Year 2019
Publish dateDec 20, 2017 (structure data deposition date)
AuthorsWolf, S. / Amaral, M. / Lowinski, M. / Vallee, F. / Musil, D. / Guldenhaupt, J. / Dreyer, M.K. / Bomke, J. / Frech, M. / Schlitter, J. / Gerwert, K.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.49 Å
Structure data

PDB-6fcj:
Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Method: X-RAY DIFFRACTION / Resolution: 2.49 Å

Chemicals

ChemComp-D4W:
4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsCHAPERONE / ATP BINDING / CHAPERONE-CHAPERONE INHIBITOR COMPLEX

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