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Structure paper

TitleStructure and Property Guided Design in the Identification of PRMT5 Tool Compound EPZ015666.
Journal, issue, pagesACS Med Chem Lett, Vol. 7, Page 162-166, Year 2016
Publish dateNov 6, 2015 (structure data deposition date)
AuthorsDuncan, K.W. / Rioux, N. / Boriack-Sjodin, P.A. / Munchhof, M.J. / Reiter, L.A. / Majer, C.R. / Jin, L. / Johnston, L.D. / Chan-Penebre, E. / Kuplast, K.G. ...Duncan, K.W. / Rioux, N. / Boriack-Sjodin, P.A. / Munchhof, M.J. / Reiter, L.A. / Majer, C.R. / Jin, L. / Johnston, L.D. / Chan-Penebre, E. / Kuplast, K.G. / Porter Scott, M. / Pollock, R.M. / Waters, N.J. / Smith, J.J. / Moyer, M.P. / Copeland, R.A. / Chesworth, R.
External linksACS Med Chem Lett / PubMed:26985292
MethodsX-ray diffraction
Resolution2.273 - 2.52 Å
Structure data

PDB-5emj:
Crystal structure of PRMT5:MEP50 with Compound 8 and sinefungin
Method: X-RAY DIFFRACTION / Resolution: 2.273 Å

PDB-5emk:
Crystal structure of PRMT5:MEP50 with Compound 9 and sinefungin
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-5eml:
Crystal structure of PRMT5:MEP50 with Compound 10 and SAM
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-5emm:
Crystal structure of PRMT5:MEP50 with Compound 15 and sinefungin
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

Chemicals

ChemComp-SFG:
SINEFUNGIN

ChemComp-5QJ:
(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-5QH:
~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-5QK:
~{N}-[(2~{R})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-2-quinolin-8-yloxy-ethanamide

ChemComp-5QL:
~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein-inhibitor complex / TRANSFERASE-TRANSFERASE INHIBITOR complex

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