2MMT
Lasso peptide-based integrin inhibitor: Microcin J25 variant with RGDF substitution of Gly12-Ile13-Gly14-Thr15
Summary for 2MMT
| Entry DOI | 10.2210/pdb2mmt/pdb |
| NMR Information | BMRB: 19865 |
| Descriptor | Microcin J25 RGDF mutant (1 entity in total) |
| Functional Keywords | lasso peptide, epitope grafting, integrin inhibitor, drug design, molecular scaffolds, molecular dynamics, antibiotic |
| Biological source | Escherichia coli |
| Cellular location | Secreted: Q9X2V7 |
| Total number of polymer chains | 1 |
| Total formula weight | 2274.49 |
| Authors | Hegemann, J.D.,Zimmermann, M.,Knappe, T.A.,Xie, X.,Marahiel, M.A. (deposition date: 2014-03-18, release date: 2014-07-02, Last modification date: 2024-11-06) |
| Primary citation | Hegemann, J.D.,De Simone, M.,Zimmermann, M.,Knappe, T.A.,Xie, X.,Di Leva, F.S.,Marinelli, L.,Novellino, E.,Zahler, S.,Kessler, H.,Marahiel, M.A. Rational improvement of the affinity and selectivity of integrin binding of grafted lasso peptides. J.Med.Chem., 57:5829-5834, 2014 Cited by PubMed Abstract: Integrins moderate diverse important functions in the human body and are promising targets in cancer therapy. Hence, the selective inhibition of specific integrins is of great medicinal interest. Here, we report the optimization of a grafted lasso peptide, yielding MccJ25(RGDF), which is a highly potent and selective αvβ3 integrin inhibitor. Furthermore, its NMR structure was elucidated and employed in a molecular dynamics approach, revealing information about the integrin binding mode and selectivity profile of MccJ25(RGDF). PubMed: 24949551DOI: 10.1021/jm5004478 PDB entries with the same primary citation |
| Experimental method | SOLUTION NMR |
Structure validation
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