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TitleCreation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 2533-2551, Year 2018
Publish dateNov 23, 2017 (structure data deposition date)
AuthorsRahm, F. / Viklund, J. / Tresaugues, L. / Ellermann, M. / Giese, A. / Ericsson, U. / Forsblom, R. / Ginman, T. / Gunther, J. / Hallberg, K. ...Rahm, F. / Viklund, J. / Tresaugues, L. / Ellermann, M. / Giese, A. / Ericsson, U. / Forsblom, R. / Ginman, T. / Gunther, J. / Hallberg, K. / Lindstrom, J. / Persson, L.B. / Silvander, C. / Talagas, A. / Diaz-Saez, L. / Fedorov, O. / Huber, K.V.M. / Panagakou, I. / Siejka, P. / Gorjanacz, M. / Bauser, M. / Andersson, M.
External linksJ. Med. Chem. / PubMed:29485874
MethodsX-ray diffraction
Resolution1.55 - 2 Å
Structure data

PDB-6f1x:
Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6f20:
Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6f22:
Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative)
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-6f23:
Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative)
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-C9Q:
4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-C9E:
Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-C9B:
(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine

ChemComp-C8Z:
4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / NUDIX / NUCLEOTIDE HYDROLASE / INHIBITOR / ONCOLOGY

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