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TitleFragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 8160-8169, Year 2017
Publish dateMar 20, 2017 (structure data deposition date)
AuthorsRudling, A. / Gustafsson, R. / Almlof, I. / Homan, E. / Scobie, M. / Warpman Berglund, U. / Helleday, T. / Stenmark, P. / Carlsson, J.
External linksJ. Med. Chem. / PubMed:28929756
MethodsX-ray diffraction
Resolution1.54 - 2.2 Å
Structure data

PDB-5ngr:
Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5ngs:
Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-5ngt:
Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

Chemicals

ChemComp-8WT:
8-methylsulfanyl-7~{H}-purin-6-amine

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-8WW:
6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine

ChemComp-ACT:
ACETATE ION

ChemComp-8WZ:
7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Inhibitor / Fragment / Oxidised nucleotides

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