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TitleFragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Journal, issue, pagesRsc Med Chem, Vol. 13, Page 1549-1564, Year 2022
Publish dateMay 6, 2022 (structure data deposition date)
AuthorsSmith, C.R. / Kulyk, S. / Ahmad, M.U.D. / Arkhipova, V. / Christensen, J.G. / Gunn, R.J. / Ivetac, A. / Ketcham, J.M. / Kuehler, J. / Lawson, J.D. ...Smith, C.R. / Kulyk, S. / Ahmad, M.U.D. / Arkhipova, V. / Christensen, J.G. / Gunn, R.J. / Ivetac, A. / Ketcham, J.M. / Kuehler, J. / Lawson, J.D. / Thomas, N.C. / Wang, X. / Marx, M.A.
External linksRsc Med Chem / PubMed:36545438
MethodsX-ray diffraction
Resolution1.95 - 2.82 Å
Structure data

PDB-7uy1:
HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

PDB-7uyf:
Human PRMT5:MEP50 structure with Fragment 4 and MTA Bound
Method: X-RAY DIFFRACTION / Resolution: 2.82 Å

PDB-7zup:
Human PRMT5:MEP50 structure with Fragment (Example 18) and MTA Bound
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-7zuq:
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-7zuu:
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-7zuy:
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7zv2:
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-7zvl:
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-7zvu:
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8csg:
Human PRMT5:MEP50 structure with Fragment 1 and MTA Bound
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-8ctb:
Human PRMT5:MEP50 structure with Fragment 3 and MTA Bound
Method: X-RAY DIFFRACTION / Resolution: 2.61 Å

Chemicals

ChemComp-PJ0:
3-methyl-1,5-naphthyridin-2-amine

ChemComp-MTA:
5'-DEOXY-5'-METHYLTHIOADENOSINE

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-PUI:
4-methyl-1,5-naphthyridin-2-amine

ChemComp-JYX:
3-ethylimidazo[4,5-b]pyridin-2-amine

ChemComp-GOL:
GLYCEROL


ChemComp, No image

ChemComp-UNL:
Unknown ligand

ChemComp-PWL:
6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine

ChemComp-PWX:
7-chloro-1-methyl-1H-benzimidazol-2-amine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / MTAP / methyl transferase / fragment-based lead discovery / FBDD

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