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TitleIdentification of potent and selective hydantoin inhibitors of aggrecanase-1 and aggrecanase-2 that are efficacious in both chemical and surgical models of osteoarthritis.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 10476-10485, Year 2014
Publish dateOct 1, 2014 (structure data deposition date)
AuthorsDurham, T.B. / Klimkowski, V.J. / Rito, C.J. / Marimuthu, J. / Toth, J.L. / Liu, C. / Durbin, J.D. / Stout, S.L. / Adams, L. / Swearingen, C. ...Durham, T.B. / Klimkowski, V.J. / Rito, C.J. / Marimuthu, J. / Toth, J.L. / Liu, C. / Durbin, J.D. / Stout, S.L. / Adams, L. / Swearingen, C. / Lin, C. / Chambers, M.G. / Thirunavukkarasu, K. / Wiley, M.R.
External linksJ. Med. Chem. / PubMed:25415648
MethodsX-ray diffraction
Resolution1.24 - 1.62 Å
Structure data

PDB-4wk7:
Crystal structure of human ADAMTS-4 in complex with inhibitor (compound 1, 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl} acetamide)
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-4wke:
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide (compound 10)
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-4wki:
Crystal structure of human ADAMTS-4 in complex with inhibitor 5-CHLORO-N-{[(4S)-4-(1-METHYL-1H-IMIDAZOL-2-YL)-2,5-DIOXOIMIDAZOLIDIN-4-YL]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (compound 11)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-3PQ:
2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-3PU:
5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

ChemComp-3PW:
5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

Source
  • homo sapiens (human)
Keywordshydrolase/hydrolase inhibitor / Metalloprotease / Osteoarthritis / Inhibitor / hydrolase-hydrolase inhibitor complex

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