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TitleStructure-guided discovery of 1,3,5 tri-substituted benzenes as potent and selective matriptase inhibitors exhibiting in vivo antitumor efficacy.
Journal, issue, pagesBioorg. Med. Chem., Vol. 22, Page 3187-3203, Year 2014
Publish dateJan 2, 2014 (structure data deposition date)
AuthorsGoswami, R. / Mukherjee, S. / Ghadiyaram, C. / Wohlfahrt, G. / Sistla, R.K. / Nagaraj, J. / Satyam, L.K. / Subbarao, K. / Palakurthy, R.K. / Gopinath, S. ...Goswami, R. / Mukherjee, S. / Ghadiyaram, C. / Wohlfahrt, G. / Sistla, R.K. / Nagaraj, J. / Satyam, L.K. / Subbarao, K. / Palakurthy, R.K. / Gopinath, S. / Krishnamurthy, N.R. / Ikonen, T. / Moilanen, A. / Subramanya, H.S. / Kallio, P. / Ramachandra, M.
External linksBioorg. Med. Chem. / PubMed:24794746
MethodsX-ray diffraction
Resolution1.9 - 2.2 Å
Structure data

PDB-4o97:
Crystal structure of matriptase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4o9v:
Crystal structure of matriptase in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-NTX:
N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide

ChemComp-HOH:
WATER

ChemComp-NT4:
N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / MATRIPTASE / Trypsin-like serine proteinase fold / Protease / Small molecule inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex

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