Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T03500 | Target Info | |||
| Target Name | Matrix metalloproteinase-12 (MMP-12) | ||||
| Synonyms | Macrophage metalloelastase; Macrophage elastase; MME; ME; HME | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MMP12 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2E)-2-[(Z,5Z)-5-[1,1-dimethyl-3-[5-oxo-5-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]pentyl]-6,8-disulfobenzo[e]indol-2-ylidene]pent-3-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid | Ligand Info | |||
| Canonical SMILES | CCCOCCOCCOCCCNC(=O)CCCCN1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(C1=CC=CCC=C4C(C5=C(N4CC)C=CC6=C5C=C(C=C6S(=O)(=O)O)S(=O)(=O)O)(C)C)(C)C | ||||
| InChI | 1S/C50H65N3O16S4/c1-7-24-67-26-28-69-29-27-68-25-14-22-51-46(54)17-12-13-23-53-41-21-19-37-39(31-35(71(58,59)60)33-43(37)73(64,65)66)48(41)50(5,6)45(53)16-11-9-10-15-44-49(3,4)47-38-30-34(70(55,56)57)32-42(72(61,62)63)36(38)18-20-40(47)52(44)8-2/h9,11,15-16,18-21,30-33H,7-8,10,12-14,17,22-29H2,1-6H3,(H,51,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b11-9-,44-15+,45-16- | ||||
| InChIKey | ZUDVNXAIDCSDCG-HWRGAIJTSA-N | ||||
| PubChem Compound ID | 137348507 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5L7F Crystal structure of MMP12 mutant K421A in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21. | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
GPVWRKHYIT
115 YRINNYTPDM125 NREDVDYAIR135 KAFQVWSNVT145 PLKFSKINTG155 MADILVVFAR 165 GAHGDDHAFD175 GKGGILAHAF185 GPGSGIGGDA195 HFDEDEFWTT205 HSGGTNLFLT 215 AVHEIGHSLG225 LGHSSDPKAV235 MFPTYAYVDI245 NTFRLSADDI255 RGIQSLYG |
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| PDB ID: 5L79 Crystal structure of MMP12 in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21212. | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [1] |
| PDB Sequence |
MGPVWRKHYI
114 TYRINNYTPD124 MNREDVDYAI134 RKAFQVWSNV144 TPLKFSKINT154 GMADILVVFA 164 RGAHGDDHAF174 DGKGGILAHA184 FGPGSGIGGD194 AHFDEDEFWT204 THSGGTNLFL 214 TAVHEIGHSL224 GLGHSSDPKA234 VMFPTYKYVD244 INTFRLSADD254 IRGIQSLYG |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Synthesis and in Vitro and in Vivo Evaluation of MMP-12 Selective Optical Probes. Bioconjug Chem. 2016 Oct 19;27(10):2407-2417. | ||||
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