3Q2G
Adamts1 in complex with a novel N-hydroxyformamide inhibitors
Summary for 3Q2G
| Entry DOI | 10.2210/pdb3q2g/pdb |
| Related | 3Q2H |
| Descriptor | A disintegrin and metalloproteinase with thrombospondin motifs 1, N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide, ZINC ION, ... (8 entities in total) |
| Functional Keywords | adamts1 zn-metalloprotease, disintegrin, metalloproteinase, thrombospondin motifs, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
| Biological source | Homo sapiens (human) |
| Cellular location | Secreted, extracellular space, extracellular matrix (By similarity): Q9UHI8 |
| Total number of polymer chains | 2 |
| Total formula weight | 67845.91 |
| Authors | Gerhardt, S.,Hargreaves, D. (deposition date: 2010-12-20, release date: 2011-03-30, Last modification date: 2024-11-06) |
| Primary citation | De Savi, C.,Pape, A.,Cumming, J.G.,Ting, A.,Smith, P.D.,Burrows, J.N.,Mills, M.,Davies, C.,Lamont, S.,Milne, D.,Cook, C.,Moore, P.,Sawyer, Y.,Gerhardt, S. The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis Bioorg.Med.Chem.Lett., 21:1376-1381, 2011 Cited by PubMed Abstract: Two series of N-hydroxyformamide inhibitors of ADAM-TS4 were identified from screening compounds previously synthesised as inhibitors of matrix metalloproteinase-13 (collagenase-3). Understanding of the binding mode of this class of compound using ADAM-TS1 as a structural surrogate has led to the discovery of potent and very selective inhibitors with favourable DMPK properties. Synthesis, structure-activity relationships, and strategies to improve selectivity and lower in vivo metabolic clearance are described. PubMed: 21300546DOI: 10.1016/j.bmcl.2011.01.036 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
Download full validation report
