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TitleAdapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility.
Journal, issue, pagesChem Sci, Vol. 11, Page 2269-2276, Year 2020
Publish dateMay 3, 2019 (structure data deposition date)
AuthorsWallraven, K. / Holmelin, F.L. / Glas, A. / Hennig, S. / Frolov, A.I. / Grossmann, T.N.
External linksChem Sci / PubMed:32180932
MethodsX-ray diffraction
Resolution3.7 Å
Structure data

PDB-6rlz:
Crystal Structure of 14-3-3zeta in complex with a macrocyclic 8-mer peptide derived from ExoS
Method: X-RAY DIFFRACTION / Resolution: 3.7 Å

Chemicals

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
  • pseudomonas aeruginosa (bacteria)
KeywordsPROTEIN BINDING / protein-protein-interaction macrocycle peptide

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