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Structure paper

TitleNew Insights into the Design of Inhibitors of Human S-Adenosylmethionine Decarboxylase: Studies of Adenine C8 Substitution in Structural Analogues of S-Adenosylmethionine
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 1388-1407, Year 2009
Publish dateJul 29, 2008 (structure data deposition date)
AuthorsMcCloskey, D.E. / Bale, S. / Secrist III, J.A. / Tiwari, A. / Moss III, T.H. / Valiyaveettil, J. / Brooks, W.H. / Guida, W.C. / Pegg, A.E. / Ealick, S.E.
External linksJ. Med. Chem. / PubMed:19209891
MethodsX-ray diffraction
Resolution1.83 - 2.62 Å
Structure data

PDB-3dz2:
Human AdoMetDC with 5'-[(3-aminopropyl)methylamino]-5'deoxy-8-methyladenosine
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-3dz3:
Human AdoMetDC F223A mutant with covalently bound S-Adenosylmethionine methyl ester
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

PDB-3dz4:
Human AdoMetDC with 5'-[(2-carboxamidoethyl)methylamino]-5'-deoxy-8-methyladenosine
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-3dz5:
Human AdoMetDC with covalently bound 5'-[(2-aminooxyethyl)methylamino]-5'-deoxy-8-methyladenosine
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

PDB-3dz6:
Human AdoMetDC with 5'-[(4-aminooxybutyl)methylamino]-5'deoxy-8-ethyladenosine
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-3dz7:
Human AdoMetDC with 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

Chemicals

ChemComp-PUT:
1,4-DIAMINOBUTANE / Putrescine

ChemComp-A8M:
5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine

ChemComp-HOH:
WATER / Water

ChemComp-SMM:
S-ADENOSYLMETHIONINE METHYL ESTER

ChemComp-C8M:
3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid

ChemComp-M8M:
5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine

ChemComp-M8E:
5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

ChemComp-O8M:
2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide

Source
  • homo sapiens (human)
KeywordsLYASE / Complexes of AdoMetDC with 8-substituted ligands / Decarboxylase / Pyruvate / S-adenosyl-L-methionine / Spermidine biosynthesis / Zymogen / LIGASE

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