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Structure paper

TitleStructure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 2753-2775, Year 2018
Publish dateApr 19, 2017 (structure data deposition date)
AuthorsSong, L. / Merceron, R. / Gracia, B. / Quintana, A.L. / Risseeuw, M.D.P. / Hulpia, F. / Cos, P. / Ainsa, J.A. / Munier-Lehmann, H. / Savvides, S.N. / Van Calenbergh, S.
External linksJ. Med. Chem. / PubMed:29510037
MethodsX-ray diffraction
Resolution2.35 - 2.85 Å
Structure data

PDB-5nq5:
Mtb TMK crystal structure in complex with compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-5nr7:
Mtb TMK crystal structure in complex with compound 43
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

Chemicals

ChemComp-952:
5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione

ChemComp-YUI:
1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsTRANSFERASE / Thymidylate kinase / Nucleotide Binding / inhibitor

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