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Structure paper

TitleStructural characterization of dicyanopyridine containing DNMT1-selective, non-nucleoside inhibitors.
Journal, issue, pagesStructure, Vol. 30, Page 793-802.e5, Year 2022
Publish dateOct 3, 2021 (structure data deposition date)
AuthorsHorton, J.R. / Pathuri, S. / Wong, K. / Ren, R. / Rueda, L. / Fosbenner, D.T. / Heerding, D.A. / McCabe, M.T. / Pappalardi, M.B. / Zhang, X. ...Horton, J.R. / Pathuri, S. / Wong, K. / Ren, R. / Rueda, L. / Fosbenner, D.T. / Heerding, D.A. / McCabe, M.T. / Pappalardi, M.B. / Zhang, X. / King, B.W. / Cheng, X.
External linksStructure / PubMed:35395178
MethodsX-ray diffraction
Resolution1.97 - 2.55 Å
Structure data

PDB-7sfc:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3735967A
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-7sfd:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3543105A
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-7sfe:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830334A
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

PDB-7sff:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3852279B
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7sfg:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Cofactor SAM
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-I67:
N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-SAH:
S-ADENOSYL-L-HOMOCYSTEINE

ChemComp-IO5:
(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide

ChemComp-96I:
(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide

ChemComp-C79:
(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide

ChemComp-SAM:
S-ADENOSYLMETHIONINE

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / epigentics / DNA methytransferase fold / maintenance methylation / inhibition / DNA binding protein / TRANSFERASE-TRANSFERASE INHIBITOR complex

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