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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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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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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4CJX
 | | The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, C-1-TETRAHYDROFOLATE SYNTHASE, CYTOPLASMIC, ... | | Authors: | Eadsforth, T.C, Hunter, W.N. | | Deposit date: | 2013-12-23 | | Release date: | 2015-02-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity.
J.Med.Chem., 58, 2015
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5OLF
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5OJT
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5D9E
 | | Crystal Structure of the Proline-rich Lasso Peptide Caulosegnin II | | Descriptor: | CHLORIDE ION, Caulosegnin II | | Authors: | Fage, C.D, Hegemann, J.D, Harms, K, Marahiel, M.A. | | Deposit date: | 2015-08-18 | | Release date: | 2016-02-17 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (0.859 Å) | | Cite: | The ring residue proline 8 is crucial for the thermal stability of the lasso peptide caulosegnin II.
Mol Biosyst, 12, 2016
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2MMT
 | | Lasso peptide-based integrin inhibitor: Microcin J25 variant with RGDF substitution of Gly12-Ile13-Gly14-Thr15 | | Descriptor: | Microcin J25 RGDF mutant | | Authors: | Hegemann, J.D, Zimmermann, M, Knappe, T.A, Xie, X, Marahiel, M.A. | | Deposit date: | 2014-03-18 | | Release date: | 2014-07-02 | | Last modified: | 2014-07-23 | | Method: | SOLUTION NMR | | Cite: | Rational improvement of the affinity and selectivity of integrin binding of grafted lasso peptides.
J.Med.Chem., 57, 2014
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7O2V
 | | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | | Authors: | Garau, G. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Eur.J.Med.Chem., 226, 2021
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