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Structure paper

Title7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 6646-6651, Year 2011
Publish dateJul 14, 2011 (structure data deposition date)
AuthorsWang, W. / Devasthale, P. / Wang, A. / Harrity, T. / Egan, D. / Morgan, N. / Cap, M. / Fura, A. / Klei, H.E. / Kish, K. ...Wang, W. / Devasthale, P. / Wang, A. / Harrity, T. / Egan, D. / Morgan, N. / Cap, M. / Fura, A. / Klei, H.E. / Kish, K. / Weigelt, C. / Sun, L. / Levesque, P. / Li, Y.X. / Zahler, R. / Kirby, M.S. / Hamann, L.G.
External linksBioorg. Med. Chem. Lett. / PubMed:21996520
MethodsX-ray diffraction
Resolution2 - 2.6 Å
Structure data

PDB-3sww:
Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3sx4:
Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-KXB:
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one

ChemComp-HOH:
WATER

ChemComp-KXA:
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE inhibitor / EXOPEPTIDASE / ALPHA/BETA HYDROLASE FOLD / BETA BARREL / BETA PROPELLER / DPP4 / DIMER / PROTEIN:INHIBITOR COMPLEX / AMINOPEPTIDASE / GLYCOPROTEIN / MEMBRANE / PROTEASE / SECRETED / SERINE PROTEASE / SIGNAL-ANCHOR / TRANSMEMBRANE / HYDROLASE-HYDROLASE inhibitor complex / SIGNAL- ANCHOR

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