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 | N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid | Ligand Info | |||
| Canonical SMILES | CC(C)CN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)OC | ||||
| InChI | 1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16) | ||||
| InChIKey | JIRXORZYIXSWOB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 448002 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1YCM Solution Structure of matrix metalloproteinase 12 (MMP12) in the presence of N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) | ||||||
| Method | Solution NMR | Resolution | N.A. | 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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| PDB ID: 1Z3J Solution Structure of MMP12 in the presence of N-isobutyl-N-4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) | ||||||
| Method | Solution NMR | Resolution | N.A. | 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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GLY179
2.718
ILE180
2.129
LEU181
1.772
ALA182
1.785
HIS183
3.434
ALA184
4.481
TRP203
4.458
THR210
3.601
LEU214
2.087
THR215
2.519
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| PDB ID: 1RMZ Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor NNGH at 1.3 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.34 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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| PDB ID: 5LAB Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor NNGH | ||||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformational variability of matrix metalloproteinases: beyond a single 3D structure. Proc Natl Acad Sci U S A. 2005 Apr 12;102(15):5334-9. | ||||
| REF 2 | Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles. Angew Chem Int Ed Engl. 2016 Nov 14;55(47):14713-14717. | ||||
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