Author results

5CDB
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STRUCTURE OF THE COMPLEX OF A BIMOLECULAR HUMAN TELOMERIC DNA WITH A 13-DIPHENYLALKYL BERBERINE DERIVATIVE
Descriptor:human telomeric DNA, POTASSIUM ION, 13-diphenylalkyl Berberine
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Papi, F.
Deposit date:2015-07-03
Release date:2016-07-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Solution and Solid-State Analysis of Binding of 13-Substituted Berberine Analogues to Human Telomeric G-quadruplexes.
Chem Asian J, 11, 2016
2JJB
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FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH CASUARINE-6- O-ALPHA-GLUCOPYRANOSE
Descriptor:PERIPLASMIC TREHALASE, CASUARINE, ALPHA-D-GLUCOSE, ...
Authors:Gloster, T.M., Roberts, S., Davies, G.J., Cardona, F., Parmeggiani, C., Bonaccini, C., Gratteri, P., Sim, L., Rose, D.R., Goti, A.
Deposit date:2008-03-28
Release date:2009-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Total Syntheses of Casuarine and its 6-O-Alpha-Glucoside: Complementary Inhibition Towards Glycoside Hydrolases of the Gh31 and Gh37 Families.
Chemistry, 15, 2009
3NP6
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THE CRYSTAL STRUCTURE OF BERBERINE BOUND TO DNA D(CGTACG)
Descriptor:5'-D(*CP*GP*TP*AP*CP*G)-3', CALCIUM ION, BERBERINE
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Bilia, A.R.
Deposit date:2010-06-28
Release date:2011-05-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:X-Ray diffraction analyses of the natural isoquinoline alkaloids Berberine and Sanguinarine complexed with double helix DNA d(CGTACG)
Chem.Commun.(Camb.), 47, 2011
3NX5
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THE CRYSTAL STRUCTURE OF SANGUINARINE BOUND TO DNA D(CGTACG)
Descriptor:5'-D(*CP*GP*TP*AP*CP*G)-3', 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium, CALCIUM ION
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Bilia, A.R.
Deposit date:2010-07-13
Release date:2011-05-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:X-Ray diffraction analyses of the natural isoquinoline alkaloids Berberine and Sanguinarine complexed with double helix DNA d(CGTACG)
Chem.Commun.(Camb.), 47, 2011
3R6R
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STRUCTURE OF THE COMPLEX OF AN INTRAMOLECULAR HUMAN TELOMERIC DNA WITH BERBERINE FORMED IN K+ SOLUTION
Descriptor:DNA (22-mer), POTASSIUM ION, BERBERINE
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Bilia, A.R.
Deposit date:2011-03-22
Release date:2012-02-29
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The crystal structure of human telomeric DNA complexed with berberine: an interesting case of stacked ligand to G-tetrad ratio higher than 1:1.
Nucleic Acids Res., 41, 2013
4D9X
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THE CRYSTAL STRUCTURE OF COPTISINE BOUND TO DNA D(CGTACG)
Descriptor:DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), CALCIUM ION, 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Bilia, A.R.
Deposit date:2012-01-12
Release date:2013-01-23
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:The crystal structure of Coptisine bound to DNA d(CGTACG)
to be published
4D9Y
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THE CRYSTAL STRUCTURE OF CHELERYTHRINE BOUND TO DNA D(CGTACG)
Descriptor:DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, CALCIUM ION
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Bilia, A.R.
Deposit date:2012-01-12
Release date:2013-01-23
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The crystal structure of Chelerythrine bound to DNA d(CGTACG)
To be Published
4L5K
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CRYSTAL STRUCTURE OF THE COMPLEX OF DNA HEXAMER D(CGATCG) WITH COPTISINE
Descriptor:DNA (5'-D(*CP*GP*AP*TP*CP*G)-3'), 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P.
Deposit date:2013-06-11
Release date:2014-07-02
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal structure of the complex of DNA hexamer d(CGATCG) with Coptisine
to be published
4P1D
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STRUCTURE OF THE COMPLEX OF A BIMOLECULAR HUMAN TELOMERIC DNA WITH COPTISINE
Descriptor:telomeric DNA, POTASSIUM ION, 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P.
Deposit date:2014-02-26
Release date:2015-03-18
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal Structure of the complex of a bimolecular human telomeric DNA with Coptisine
to be published
5CCW
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STRUCTURE OF THE COMPLEX OF A HUMAN TELOMERIC DNA WITH AU(CAFFEIN-2-YLIDENE)2
Descriptor:human telomeric DNA, POTASSIUM ION, Au(caffein-2-ylidene)2
Authors:Ferraroni, M., Bazzicalupi, C., Gratteri, P., Messori, L., Papi, F.
Deposit date:2015-07-02
Release date:2016-03-16
Last modified:2016-03-30
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Determinants for Tight and Selective Binding of a Medicinal Dicarbene Gold(I) Complex to a Telomeric DNA G-Quadruplex: a Joint ESI MS and XRD Investigation.
Angew.Chem.Int.Ed.Engl., 55, 2016
5MVB
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SOLUTION STRUCTURE OF A HUMAN G-QUADRUPLEX HYBRID-2 FORM IN COMPLEX WITH A GOLD-LIGAND.
Descriptor:DNA (26-MER), POTASSIUM ION, bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
Authors:Wirmer-Bartoschek, J., Jonker, H.R.A., Bendel, L.E., Gruen, T., Bazzicalupi, C., Messori, L., Gratteri, P., Schwalbe, H.
Deposit date:2017-01-16
Release date:2017-05-31
Last modified:2018-01-17
Method:SOLUTION NMR
Cite:Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding.
Angew. Chem. Int. Ed. Engl., 56, 2017
6EBE
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BIOREDUCTIVE 4-HYDROXY-3-NITRO-5-UREIDO-BENZENESULFONAMIDES SELECTIVELY TARGET THE TUMOR-ASSOCIATED CARBONIC ANHYDRASE ISOFORMS IX AND XII AND SHOW HYPOXIA-ENHANCED CYTOTOXICITY AGAINST HUMAN CANCER CELL LINES.
Descriptor:Carbonic anhydrase 2, ZINC ION, 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
Authors:Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Deposit date:2018-08-06
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII showing hypoxia-enhanced anti-proliferative profiles.
J. Med. Chem., 2018
6ECZ
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BIOREDUCTIVE 4-HYDROXY-3-NITRO-5-UREIDO-BENZENESULFONAMIDES SELECTIVELY TARGET THE TUMOR-ASSOCIATED CARBONIC ANHYDRASE ISOFORMS IX AND XII AND SHOW HYPOXIA-ENHANCED CYTOTOXICITY AGAINST HUMAN CANCER CELL LINES.
Descriptor:Carbonic anhydrase 2, ZINC ION, 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea
Authors:Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Deposit date:2018-08-08
Release date:2018-11-28
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII showing hypoxia-enhanced anti-proliferative profiles.
J. Med. Chem., 2018
6EDA
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BIOREDUCTIVE 4-HYDROXY-3-NITRO-5-UREIDO-BENZENESULFONAMIDES SELECTIVELY TARGET THE TUMOR-ASSOCIATED CARBONIC ANHYDRASE ISOFORMS IX AND XII AND SHOW HYPOXIA-ENHANCED CYTOTOXICITY AGAINST HUMAN CANCER CELL LINES.
Descriptor:Carbonic anhydrase 2, ZINC ION, 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
Authors:Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Deposit date:2018-08-09
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.879 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII showing hypoxia-enhanced anti-proliferative profiles.
J. Med. Chem., 2018
6EEA
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BIOREDUCTIVE 4-HYDROXY-3-NITRO-5-UREIDO-BENZENESULFONAMIDES SELECTIVELY TARGET THE TUMOR-ASSOCIATED CARBONIC ANHYDRASE ISOFORMS IX AND XII AND SHOW HYPOXIA-ENHANCED CYTOTOXICITY AGAINST HUMAN CANCER CELL LINES.
Descriptor:Carbonic anhydrase 2, ZINC ION, 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
Authors:Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Deposit date:2018-08-13
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII showing hypoxia-enhanced anti-proliferative profiles.
J. Med. Chem., 2018
6EEH
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BIOREDUCTIVE 4-HYDROXY-3-NITRO-5-UREIDO-BENZENESULFONAMIDES SELECTIVELY TARGET THE TUMOR-ASSOCIATED CARBONIC ANHYDRASE ISOFORMS IX AND XII AND SHOW HYPOXIA-ENHANCED CYTOTOXICITY AGAINST HUMAN CANCER CELL LINES.
Descriptor:Carbonic anhydrase 2, ZINC ION, 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea
Authors:Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Deposit date:2018-08-14
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.629 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII showing hypoxia-enhanced anti-proliferative profiles.
J. Med. Chem., 2018
6EEO
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BIOREDUCTIVE 4-HYDROXY-3-NITRO-5-UREIDO-BENZENESULFONAMIDES SELECTIVELY TARGET THE TUMOR-ASSOCIATED CARBONIC ANHYDRASE ISOFORMS IX AND XII AND SHOW HYPOXIA-ENHANCED CYTOTOXICITY AGAINST HUMAN CANCER CELL LINES.
Descriptor:Carbonic anhydrase 2, ZINC ION, 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide
Authors:Singh, S., McKenna, R., Supuran, C.T., Nocentini, A., Lomelino, C., Lucarini, E., Bartolucci, G., Mannelli, L.D.C., Ghelardini, C., Gratteri, P.
Deposit date:2018-08-15
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.719 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII showing hypoxia-enhanced anti-proliferative profiles.
J. Med. Chem., 2018
6H5R
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STRUCTURE OF THE COMPLEX OF A HUMAN TELOMERIC DNA WITH BIS(1-BUTYL-3-METHYL-IMIDAZOLE-2-YLIDENE) GOLD(I)
Descriptor:Human Telomeric DNA, POTASSIUM ION, STRONTIUM ION, ...
Authors:Bazzicalupi, C., Gratteri, P., Papi, F.
Deposit date:2018-07-25
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Interaction of a gold(i) dicarbene anticancer drug with human telomeric DNA G-quadruplex: solution and computationally aided X-ray diffraction analysis.
Dalton Trans, 47, 2018
5N5J
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HUMAN MMP12 IN COMPLEX WITH 3-(5-(1,2-DITHIOLAN-3-YL)PENTANAMIDO)PROPANE-1-SULFONATE
Descriptor:Macrophage metalloelastase, ZINC ION, CALCIUM ION, ...
Authors:Calderone, V.
Deposit date:2017-02-14
Release date:2017-11-01
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Lipoyl-Homotaurine Derivative (ADM_12) Reverts Oxaliplatin-Induced Neuropathy and Reduces Cancer Cells Malignancy by Inhibiting Carbonic Anhydrase IX (CAIX).
J. Med. Chem., 60, 2017
5N5K
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HUMAN CATALYTIC MMP-12 IN COMPLEX WITH 5-(1,2-DITHIOLAN-3-YL)-N-(3-HYDROXYPROPYL)PENTANAMIDE
Descriptor:Macrophage metalloelastase, ZINC ION, CALCIUM ION, ...
Authors:Calderone, V.
Deposit date:2017-02-14
Release date:2017-11-01
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Lipoyl-Homotaurine Derivative (ADM_12) Reverts Oxaliplatin-Induced Neuropathy and Reduces Cancer Cells Malignancy by Inhibiting Carbonic Anhydrase IX (CAIX).
J. Med. Chem., 60, 2017
3CTT
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CRYSTAL COMPLEX OF N-TERMINAL HUMAN MALTASE-GLUCOAMYLASE WITH CASUARINE
Descriptor:Maltase-glucoamylase, N-ACETYL-D-GLUCOSAMINE, SULFATE ION, ...
Authors:Sim, L., Rose, D.R.
Deposit date:2008-04-14
Release date:2009-02-24
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Total syntheses of casuarine and its 6-O-alpha-glucoside: complementary inhibition towards glycoside hydrolases of the GH31 and GH37 families
Chemistry, 15, 2009
5LJQ
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CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH THE 4-(4-(PHENOXYMETHYL)-1H-1,2,3-TRIAZOL-1-YL)BENZENESULFONAMIDE INHIBITOR
Descriptor:Carbonic anhydrase 2, ZINC ION, 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole, ...
Authors:Ferraroni, M., Supuran, C.
Deposit date:2016-07-19
Release date:2017-06-21
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.
J. Med. Chem., 59, 2016
5LJT
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CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH THE 4-((1-PHENYL-1H-1,2,3-TRIAZOL-4-YL)METHOXY)BENZENESULFONAMIDE INHIBITOR
Descriptor:Carbonic anhydrase 2, ZINC ION, 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole, ...
Authors:Ferraroni, M., Supuran, C.
Deposit date:2016-07-19
Release date:2017-06-21
Method:X-RAY DIFFRACTION (1 Å)
Cite:Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.
J. Med. Chem., 59, 2016
5WLR
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH ARYLOXY-2-HYDROXYPROPYLAMMINE SULFONAMIDE
Descriptor:Carbonic Anhydrase IX-mimic, ZINC ION, 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, ...
Authors:Lomelino, C.L., Andring, J.T., McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLT
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CARBONIC ANHYDRASE IX-MIMIC IN COMPLEX WITH ARYLOXY-2-HYDROXYPROPYLAMMINE SULFONAMIDE
Descriptor:Carbonic anhydrase 2, ZINC ION, 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, ...
Authors:Lomelino, C.L., Andring, J.T., McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2018-09-05
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
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