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TitleFEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Journal, issue, pagesFuture Drug Discov, Vol. 2, Year 2020
Publish dateMay 14, 2020 (structure data deposition date)
AuthorsJacoby, E. / Vlijmen, H.V. / Querolle, O. / Stansfield, I. / Meerpoel, L. / Versele, M. / Hynd, G. / Attar, R.
External linksFuture Drug Discov / Search PubMed
MethodsX-ray diffraction
Resolution2.31 - 2.42 Å
Structure data

PDB-6z1q:
MAP3K14 (NIK) in complex with DesF-3R/4076
Method: X-RAY DIFFRACTION / Resolution: 2.42 Å

PDB-6z1t:
MAP3K14 (NIK) in complex with 4S/3694
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

Chemicals

ChemComp-Q58:
DesF-3R/4076

ChemComp-HOH:
WATER

ChemComp-Q55:
4S/3694

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Free energy perturbation / Lead Optimization / Multiple Myeloma / NIK / JNJ64290694

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