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TitleStructure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones.
Journal, issue, pagesBioorg. Med. Chem., Vol. 26, Page 3639-3653, Year 2018
Publish dateMar 6, 2018 (structure data deposition date)
AuthorsMurafuji, H. / Sugawara, H. / Goto, M. / Oyama, Y. / Sakai, H. / Imajo, S. / Tomoo, T. / Muto, T.
External linksBioorg. Med. Chem. / PubMed:29884582
MethodsX-ray diffraction
Resolution1.8 - 1.93 Å
Structure data

PDB-5zfh:
Mouse Kallikrein 7
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-5zfi:
Mouse kallikrein 7 in complex with 6-benzyl-1,4-diazepan-7-one derivative
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-9C9:
2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

Source
  • mus musculus (house mouse)
KeywordsHYDROLASE / protease / inhibitor complex

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