3KEK

Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound

Summary for 3KEK

Related3KEC 3KEJ
DescriptorCollagenase 3, ZINC ION, CALCIUM ION, ... (5 entities in total)
Functional Keywordss1' inhibitor; selective mmp-13 inhibitor; s1' specificity, no contact to zn, collagen degradation, disease mutation, disulfide bond, extracellular matrix, glycoprotein, hydrolase, metal-binding, metalloprotease, protease, secreted, zymogen, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationSecreted, extracellular space, extracellular matrix  P45452
Total number of polymer chains2
Total molecular weight38965.02
Authors
Shieh, H.-S.,Collins, B.,Schnute, M.E. (deposition date: 2009-10-26, release date: 2010-11-10, Last modification date: 2017-11-01)
Primary citation
Schnute, M.E.,O'Brien, P.M.,Nahra, J.,Morris, M.,Howard Roark, W.,Hanau, C.E.,Ruminski, P.G.,Scholten, J.A.,Fletcher, T.R.,Hamper, B.C.,Carroll, J.N.,Patt, W.C.,Shieh, H.S.,Collins, B.,Pavlovsky, A.G.,Palmquist, K.E.,Aston, K.W.,Hitchcock, J.,Rogers, M.D.,McDonald, J.,Johnson, A.R.,Munie, G.E.,Wittwer, A.J.,Man, C.F.,Settle, S.L.,Nemirovskiy, O.,Vickery, L.E.,Agawal, A.,Dyer, R.D.,Sunyer, T.
Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20:576-580, 2009
PubMed: 20005097 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2009.11.081
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.97 Å)
NMR Information
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.214100.7%3.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution