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TitleDiscovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 608-626, Year 2017
Publish dateMay 13, 2016 (structure data deposition date)
AuthorsNara, H. / Kaieda, A. / Sato, K. / Naito, T. / Mototani, H. / Oki, H. / Yamamoto, Y. / Kuno, H. / Santou, T. / Kanzaki, N. ...Nara, H. / Kaieda, A. / Sato, K. / Naito, T. / Mototani, H. / Oki, H. / Yamamoto, Y. / Kuno, H. / Santou, T. / Kanzaki, N. / Terauchi, J. / Uchikawa, O. / Kori, M.
External linksJ. Med. Chem. / PubMed:27966948
MethodsX-ray diffraction
Resolution1.2 - 1.6 Å
Structure data

PDB-5b5o:
Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-5b5p:
Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-WMM:
N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine

ChemComp-HOH:
WATER

ChemComp-WNN:
4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / MMP-13 / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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