3HO0
| Crystal structure of the PPARgamma-LBD complexed with a new aryloxy-3phenylpropanoic acid | Descriptor: | (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Mazza, F, Loiodice, F, Fracchiolla, G, Laghezza, A, Lavecchia, A, Novellino, E. | Deposit date: | 2009-06-01 | Release date: | 2009-10-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | New 2-Aryloxy-3-phenyl-propanoic Acids As Peroxisome Proliferator-Activated Receptors alpha/gamma Dual Agonists with Improved Potency and Reduced Adverse Effects on Skeletal Muscle Function J.Med.Chem., 52, 2009
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3HOD
| Crystal structure of the PPARgamma-LBD complexed with a new aryloxy-3phenylpropanoic acid | Descriptor: | (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Mazza, F, Loiodice, F, Fracchiolla, G, Laghezza, A, Lavecchia, A, Novellino, E. | Deposit date: | 2009-06-02 | Release date: | 2009-10-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New 2-Aryloxy-3-phenyl-propanoic Acids As Peroxisome Proliferator-Activated Receptors alpha/gamma Dual Agonists with Improved Potency and Reduced Adverse Effects on Skeletal Muscle Function J.Med.Chem., 52, 2009
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3R8I
| Crystal Structure of PPARgamma with an achiral ureidofibrate derivative (RT86) | Descriptor: | 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Laghezza, A, Fracchiolla, G, Lavecchia, A, Novellino, E, Crestani, M. | Deposit date: | 2011-03-24 | Release date: | 2012-01-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, characterization and biological evaluation of ureidofibrate-like derivatives endowed with peroxisome proliferator-activated receptor activity. J.Med.Chem., 55, 2012
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6HVC
| NMR structure of Urotensin Peptide Asp-c[Cys-Phe-Trp-(N-Me)Lys-Tyr-Cys]-Val in SDS solution | Descriptor: | Urotensin-2 | Authors: | Brancaccio, D, Carotenuto, A, Merlino, F, Billard, E, Yousif, A.M, Di Maro, S, Abate, L, Bellavita, R, D'Emmanuele di Villa Bianca, R, Santicioli, P, Marinelli, L, Novellino, E, Hebert, T.E, Lubell, W.D, Chatenet, D, Grieco, P. | Deposit date: | 2018-10-10 | Release date: | 2019-01-16 | Last modified: | 2019-04-24 | Method: | SOLUTION NMR | Cite: | Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides. J.Med.Chem., 62, 2019
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6HVB
| NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution | Descriptor: | Urotensin-2 | Authors: | Brancaccio, D, Carotenuto, A, Merlino, F, Billard, E, Yousif, A.M, Di Maro, S, Abate, L, Bellavita, R, D'Emmanuele di Villa Bianca, R, Santicioli, P, Marinelli, L, Novellino, E, Hebert, T.E, Lubell, W.D, Chatenet, D, Grieco, P. | Deposit date: | 2018-10-10 | Release date: | 2019-01-16 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides. J.Med.Chem., 62, 2019
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6HVK
| Pepducin UT-Pep2 a biased allosteric agonist of Urotensin-II receptor | Descriptor: | Urotensin-2 receptor | Authors: | Carotenuto, A, Hoang, T.A, Nassour, H, Martin, R.D, Billard, E, Myriam, L, Novellino, E, Tanny, J.C, Fournier, A, Hebert, T.E, Chatenet, D. | Deposit date: | 2018-10-11 | Release date: | 2019-10-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Lipidated peptides derived from intracellular loops 2 and 3 of the urotensin II receptor act as biased allosteric ligands. J.Biol.Chem., 297, 2021
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6QXB
| NMR structure of peptide 7, characterized by a cis-4-amino-Pro residue, with a significant lower MIC on E. coli | Descriptor: | PHE-VAL-CAP-TRP-PHE-SER-LYS-PHE-LEU-GLY-ARG-ILE-LEU-NH2 | Authors: | Brancaccio, D, Carotenuto, A, Merlino, F, Grieco, P, Novellino, E. | Deposit date: | 2019-03-07 | Release date: | 2019-05-29 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The Outcomes of Decorated Prolines in the Discovery of Antimicrobial Peptides from Temporin-L. Chemmedchem, 14, 2019
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6QXC
| NMR structure of peptide 8, characterized by a trans-4-cyclohexyl-Pro, with a dramatic reduction in activity on E. coli ATCC and lost effect on P. aeruginosa. | Descriptor: | PHE-VAL-TCP-TRP-PHE-SER-LYS-PHE-LEU-GLY-ARG-ILE-LEU-NH2 | Authors: | Brancaccio, D, Carotenuto, A, Merlino, F, Grieco, P, Novellino, E. | Deposit date: | 2019-03-07 | Release date: | 2019-05-29 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The Outcomes of Decorated Prolines in the Discovery of Antimicrobial Peptides from Temporin-L. Chemmedchem, 14, 2019
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5LFH
| NMR structure of peptide 10 targeting CXCR4 | Descriptor: | ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS | Authors: | Di Maro, S, Trotta, A.M, Brancaccio, D, Di Leva, F.S, La Pietra, V, Ierano, C, Napolitano, M, Portella, L, D'Alterio, C, Siciliano, R.A, Sementa, D, Tomassi, S, Carotenuto, A, Novellino, E, Scala, S, Marinelli, L. | Deposit date: | 2016-07-01 | Release date: | 2016-09-07 | Last modified: | 2016-10-05 | Method: | SOLUTION NMR | Cite: | Exploring the N-Terminal Region of C-X-C Motif Chemokine 12 (CXCL12): Identification of Plasma-Stable Cyclic Peptides As Novel, Potent C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonists. J.Med.Chem., 59, 2016
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5LFF
| NMR structure of peptide 2 targeting CXCR4 | Descriptor: | ARG-ALA-CYS-ARG-PHE-PHE-CYS | Authors: | Di Maro, S, Trotta, A.M, Brancaccio, D, Di Leva, F.S, La Pietra, V, Ierano, C, Napolitano, M, Portella, L, D'Alterio, C, Siciliano, R.A, Sementa, D, Tomassi, S, Carotenuto, A, Novellino, E, Scala, S, Marinelli, L. | Deposit date: | 2016-07-01 | Release date: | 2016-09-07 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Exploring the N-Terminal Region of C-X-C Motif Chemokine 12 (CXCL12): Identification of Plasma-Stable Cyclic Peptides As Novel, Potent C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonists. J.Med.Chem., 59, 2016
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6FCE
| NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors | Descriptor: | ACP-HIS-DPHE-ARG-TRP-ASP-NH2 | Authors: | Brancaccio, D, Carotenuto, A, Grieco, P, Merlino, F, Zhou, Y, Cai, M, Yousif, A.M, Di Maro, S, Novellino, E, Hruby, V.J. | Deposit date: | 2017-12-20 | Release date: | 2018-04-25 | Last modified: | 2018-05-23 | Method: | SOLUTION NMR | Cite: | Development of Macrocyclic Peptidomimetics Containing Constrained alpha , alpha-Dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors. J. Med. Chem., 61, 2018
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6GJ4
| Tubulin-6j complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate, CALCIUM ION, ... | Authors: | Brindisi, M, Ulivieri, C, Alfano, G, Gemma, S, Balaguer, F.d.A, Khan, T, Grillo, A, Chemi, G, Menchon, G, Prota, A.E, Olieric, N, Agell, D.L, Barasoain, I, Diaz, J.F, Nebbioso, A, Conte, M.R, Lopresti, L, Magnano, S, Amet, R, Kinsella, P, Zisterer, D.M, Ibrahim, O, O'Sullivan, J, Morbidelli, L, Spaccapelo, R, Baldari, C, Butini, S, Novellino, E, Campiani, G, Altucci, L, Steinmetz, M.O, Brogi, S. | Deposit date: | 2018-05-16 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents. Eur J Med Chem, 162, 2018
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2KVY
| NMR solution structure of the 4:1 complex between an uncharged distamycin A analogue and [d(TGGGGT)]4 | Descriptor: | 4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide, DNA (5'-D(*TP*GP*GP*GP*GP*T)-3') | Authors: | Cosconati, S, Marinelli, L, Trotta, R, Virno, A, De Tito, S, Romagnoli, R, Pagano, B, Limongelli, V, Giancola, C, Baraldi, P, Mayol, L, Novellino, E, Randazzo, A. | Deposit date: | 2010-03-29 | Release date: | 2010-05-26 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Structural and conformational requisites in DNA quadruplex groove binding: another piece to the puzzle. J.Am.Chem.Soc., 132, 2010
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2MKO
| G-triplex structure and formation propensity | Descriptor: | DNA_(5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*G)-3'), POTASSIUM ION | Authors: | Cerofolini, L, Fragai, M, Giachetti, A, Limongelli, V, Luchinat, C, Novellino, E, Parrinello, M, Randazzo, A. | Deposit date: | 2014-02-11 | Release date: | 2014-11-19 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | G-triplex structure and formation propensity. Nucleic Acids Res., 42, 2014
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2MKM
| G-triplex structure and formation propensity | Descriptor: | DNA_(5'-D(*GP*GP*TP*TP*GP*GP*TP*GP*TP*GP*G)-3') | Authors: | Cerofolini, L, Fragai, M, Giachetti, A, Limongelli, V, Luchinat, C, Novellino, E, Parrinello, M, Randazzo, A. | Deposit date: | 2014-02-10 | Release date: | 2014-11-19 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | G-triplex structure and formation propensity. Nucleic Acids Res., 42, 2014
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2N7O
| NMR Structure of Peptide PG-990 in DPC micelles | Descriptor: | Peptide PG-990 | Authors: | Carotenuto, A, Merlino, F, Chai, M, Brancaccio, D, Yousif, A, Novellino, E, Hruby, V, Grieco, P. | Deposit date: | 2015-09-16 | Release date: | 2015-12-16 | Last modified: | 2017-10-11 | Method: | SOLUTION NMR | Cite: | Discovery of Novel Potent and Selective Agonists at the Melanocortin-3 Receptor. J.Med.Chem., 58, 2015
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2N7T
| NMR structure of Peptide PG-992 in DPC micelles | Descriptor: | Peptide PG-992 | Authors: | Carotenuto, A, Merlino, F, Chai, M, Brancaccio, D, Yousif, A, Novellino, E, Hruby, V, Grieco, P. | Deposit date: | 2015-09-17 | Release date: | 2015-12-16 | Last modified: | 2017-10-11 | Method: | SOLUTION NMR | Cite: | Discovery of Novel Potent and Selective Agonists at the Melanocortin-3 Receptor. J.Med.Chem., 58, 2015
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2N7N
| NMR structure of Peptide PG-989 in DPC micelles | Descriptor: | Peptide PG-989 | Authors: | Carotenuto, A, Merlino, F, Chai, M, Brancaccio, D, Yousif, A, Novellino, E, Hruby, V, Grieco, P. | Deposit date: | 2015-09-16 | Release date: | 2015-12-16 | Last modified: | 2017-10-11 | Method: | SOLUTION NMR | Cite: | Discovery of Novel Potent and Selective Agonists at the Melanocortin-3 Receptor. J.Med.Chem., 58, 2015
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2O00
| NMR structure analysis of the Penetratin conjugated Gas (374-394) peptide | Descriptor: | Penetratin conjugated Gas (374-394) peptide | Authors: | D'Ursi, A.M, Rovero, P, Albrizio, S, Espsito, C, D'Errico, G, Novellino, E. | Deposit date: | 2006-11-27 | Release date: | 2007-06-05 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Driving forces in the delivery of penetratin conjugated G protein fragment. J.Med.Chem., 50, 2007
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2NZZ
| NMR structure analysis of the Penetratin conjugated Gas (374-394) peptide | Descriptor: | Penetratin conjugated Gas (374-394) peptide | Authors: | D'Ursi, A.M, Rovero, P, Albrizio, S, Espsito, C, D'Errico, G, Novellino, E. | Deposit date: | 2006-11-27 | Release date: | 2007-06-05 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Driving forces in the delivery of penetratin conjugated G protein fragment. J.Med.Chem., 50, 2007
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4E4K
| Crystal Structure of PPARgamma with the ligand JO21 | Descriptor: | (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | Deposit date: | 2012-03-13 | Release date: | 2013-01-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression. J.Med.Chem., 56, 2013
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4E4Q
| Crystal structure of PPARgamma with the ligand FS214 | Descriptor: | (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Fracchiolla, G, Laghezza, A, Carbonara, G, Piemontese, L, Lavecchia, A, Novellino, E. | Deposit date: | 2012-03-13 | Release date: | 2013-01-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression. J.Med.Chem., 56, 2013
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3D6D
| Crystal Structure of the complex between PPARgamma LBD and the LT175(R-enantiomer) | Descriptor: | (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R. | Deposit date: | 2008-05-19 | Release date: | 2008-12-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design J.Med.Chem., 51, 2008
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6XVW
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7OS8
| NMR SOLUTION STRUCTURE OF [Pro3,DLeu9]TL | Descriptor: | PHE-VAL-PRO-TRP-PHE-SER-LYS-PHE-DLE-GLY-ARG-ILE-LEU-NH2 | Authors: | Brancaccio, D, Carotenuto, A. | Deposit date: | 2021-06-08 | Release date: | 2021-08-11 | Last modified: | 2021-08-25 | Method: | SOLUTION NMR | Cite: | First-in-Class Cyclic Temporin L Analogue: Design, Synthesis, and Antimicrobial Assessment. J.Med.Chem., 64, 2021
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