Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T34296 | Target Info | |||
| Target Name | Matrix metalloproteinase-13 (MMP-13) | ||||
| Synonyms | Matrix metalloproteinase 13; Collagenase-3; Collagenase 3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MMP13 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Acetohydroxamic acid | Ligand Info | |||
| Canonical SMILES | CC(=O)NO | ||||
| InChI | 1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) | ||||
| InChIKey | RRUDCFGSUDOHDG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1990 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2OW9 Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | No | [1] |
| PDB Sequence |
YNVFPRTLKW
92 SKMNLTYRIV102 NYTPDMTHSE112 VEKAFKKAFK122 VWSDVTPLNF132 TRLHDGIADI 142 MISFGIKEHG152 DFYPFDGPSG162 LLAHAFPPGP172 NYGGDAHFDD182 DETWTSSSKG 192 YNLFLVAAHE202 FGHSLGLDHS212 KDPGALMFPI222 YTYTGKSHFM232 LPDDDVQGIQ 242 SLYGPGD
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| PDB ID: 4A7B MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
YNVFPRTLKW
113 SKMNLTYRIV123 NYTPDMTHSE133 VEKAFKKAFK143 VWSDVTPLNF153 TRLHDGIADI 163 MISFGIKEHG173 DFYPFDGPSG183 LLAHAFPPGP193 NYGGDAHFDD203 DETWTSSSKG 213 YNLFLVAAHE223 FGHSLGLDHS233 KDPGALMFPI243 YTYTGKSHFM253 LPDDDVQGIQ 263 SLYGPGDED
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| PDB ID: 3KEC Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [3] |
| PDB Sequence |
YNVFPRTLKW
113 SKMNLTYRIV123 NYTPDMTHSE133 VEKAFKKAFK143 VWSDVTPLNF153 TRLHDGIADI 163 MISFGIKEHG173 DFYPFDGPSG183 LLAHAFPPGP193 NYGGDAHFDD203 DETWTSSSKG 213 YNLFLVAAHE223 FGHSLGLDHS233 KDPGALMFPI243 YTYTGKSHFM253 LPDDDVQGIQ 263 SLYGPGD
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia si... J Biol Chem. 2007 Sep 21;282(38):27781-91. | ||||
| REF 2 | Lead optimisation of selective non-zinc binding inhibitors of MMP13. Part 2. Bioorg Med Chem Lett. 2012 Jan 1;22(1):271-7. | ||||
| REF 3 | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment ... Bioorg Med Chem Lett. 2010 Jan 15;20(2):576-80. | ||||
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