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Structure paper

TitleDiscovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
Journal, issue, pagesJ. Biol. Chem., Vol. 282, Page 27781-27791, Year 2007
Publish dateFeb 15, 2007 (structure data deposition date)
AuthorsJohnson, A.R. / Pavlovsky, A.G. / Ortwine, D.F. / Prior, F. / Man, C.F. / Bornemeier, D.A. / Banotai, C.A. / Mueller, W.T. / McConnell, P. / Yan, C. ...Johnson, A.R. / Pavlovsky, A.G. / Ortwine, D.F. / Prior, F. / Man, C.F. / Bornemeier, D.A. / Banotai, C.A. / Mueller, W.T. / McConnell, P. / Yan, C. / Baragi, V. / Lesch, C. / Roark, W.H. / Wilson, M. / Datta, K. / Guzman, R. / Han, H.K. / Dyer, R.D.
External linksJ. Biol. Chem. / PubMed:17623656
MethodsX-ray diffraction
Resolution1.74 - 2.3 Å
Structure data

PDB-2ow9:
Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-2ozr:
MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-SP6:
BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE

ChemComp-HAE:
ACETOHYDROXAMIC ACID / inhibitor, medication*YM

ChemComp-HOH:
WATER

ChemComp-GG1:
4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Complex crystal structure / Martix Metalloproteinase / MMP13 / Specific MMP13 inhibitor / S1' MMP13 inhibitor / Crystal Complex Structure / Matrix Metalloproteinase / MMP13 Catalytic Domain / MMP13 Specific Inhibitor

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