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7ZUR
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BU of 7zur by Molmil
Four carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder
Descriptor: 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION
Authors:Bazzicalupi, C, Ferraroni, M, Gratteri, P, Papi, F.
Deposit date:2022-05-13
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
8AAD
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BU of 8aad by Molmil
Two carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder
Descriptor: 16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F.
Deposit date:2022-07-01
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
6S15
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BU of 6s15 by Molmil
Pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder
Descriptor: Berberine, DNA TAGGGTTAGGGT, POTASSIUM ION
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F.
Deposit date:2019-06-18
Release date:2020-06-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Pyridine Derivative of the Natural Alkaloid Berberine as Human Telomeric G4-DNA Binder: A Solution and Solid-State Study.
Acs Med.Chem.Lett., 11, 2020
7PNL
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BU of 7pnl by Molmil
Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
Descriptor: 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide, G-guadruplex DNA (23-mer), POTASSIUM ION
Authors:Bazzicalupi, C, Gratteri, P, Petreni, A, Nocentini, A.
Deposit date:2021-09-07
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
To Be Published
5CDB
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BU of 5cdb by Molmil
Structure of the complex of a bimolecular human telomeric DNA with a 13-diphenylalkyl Berberine derivative
Descriptor: 13-diphenylalkyl Berberine, POTASSIUM ION, human telomeric DNA
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F.
Deposit date:2015-07-03
Release date:2016-07-20
Last modified:2024-01-10
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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BU of 2jjb by Molmil
Family 37 trehalase from Escherichia coli in complex with casuarine-6- O-alpha-glucopyranose
Descriptor: 1,2-ETHANEDIOL, CASUARINE, PERIPLASMIC TREHALASE, ...
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:2023-12-13
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
7QVQ
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BU of 7qvq by Molmil
Human telomeric DNA G-quadruplex of a gold(III) complex containing the 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine ligand
Descriptor: 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex, POTASSIUM ION, human telomeric DNA
Authors:Bazzicalupi, C, Ryde, U, Gratteri, P, Bergmann, J.
Deposit date:2022-01-23
Release date:2022-12-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
4L5K
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BU of 4l5k by Molmil
Crystal structure of the complex of DNA hexamer d(CGATCG) with Coptisine
Descriptor: 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, DNA (5'-D(*CP*GP*AP*TP*CP*G)-3')
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P.
Deposit date:2013-06-11
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal structure of the complex of DNA hexamer d(CGATCG) with Coptisine
to be published
5CCW
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BU of 5ccw by Molmil
Structure of the complex of a human telomeric DNA with Au(caffein-2-ylidene)2
Descriptor: Au(caffein-2-ylidene)2, POTASSIUM ION, human telomeric DNA
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Messori, L, Papi, F.
Deposit date:2015-07-02
Release date:2016-03-16
Last modified:2024-01-10
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
4P1D
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BU of 4p1d by Molmil
Structure of the complex of a bimolecular human telomeric DNA with Coptisine
Descriptor: 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, POTASSIUM ION, telomeric DNA
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P.
Deposit date:2014-02-26
Release date:2015-03-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal Structure of the complex of a bimolecular human telomeric DNA with Coptisine
to be published
4D9X
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BU of 4d9x by Molmil
The crystal structure of Coptisine bound to DNA d(CGTACG)
Descriptor: 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, CALCIUM ION, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3')
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R.
Deposit date:2012-01-12
Release date:2013-01-23
Last modified:2023-09-13
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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BU of 4d9y by Molmil
The crystal structure of Chelerythrine bound to DNA d(CGTACG)
Descriptor: 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, CALCIUM ION, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3')
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R.
Deposit date:2012-01-12
Release date:2013-01-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The crystal structure of Chelerythrine bound to DNA d(CGTACG)
To be Published
3NP6
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BU of 3np6 by Molmil
The crystal structure of Berberine bound to DNA d(CGTACG)
Descriptor: 5'-D(*CP*GP*TP*AP*CP*G)-3', BERBERINE, CALCIUM ION
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R.
Deposit date:2010-06-28
Release date:2011-05-04
Last modified:2023-11-01
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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BU of 3nx5 by Molmil
The crystal structure of Sanguinarine bound to DNA d(CGTACG)
Descriptor: 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium, 5'-D(*CP*GP*TP*AP*CP*G)-3', CALCIUM ION
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R.
Deposit date:2010-07-13
Release date:2011-05-04
Last modified:2023-11-01
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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BU of 3r6r by Molmil
Structure of the complex of an intramolecular human telomeric DNA with Berberine formed in K+ solution
Descriptor: BERBERINE, DNA (22-mer), POTASSIUM ION
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R.
Deposit date:2011-03-22
Release date:2012-02-29
Last modified:2023-09-13
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
6H5R
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BU of 6h5r by Molmil
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
Last modified:2024-01-17
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
5MVB
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BU of 5mvb by Molmil
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:2023-06-14
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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BU of 6ebe by Molmil
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: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
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
Last modified:2023-10-11
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 Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEA
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BU of 6eea by Molmil
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: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
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
Last modified:2023-10-11
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 Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EDA
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BU of 6eda by Molmil
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: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
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
Last modified:2023-10-11
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 Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEH
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BU of 6eeh by Molmil
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: 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION
Authors:Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
Deposit date:2018-08-14
Release date:2018-11-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.629 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEO
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BU of 6eeo by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
Descriptor: 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
Deposit date:2018-08-15
Release date:2018-11-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.719 Å)
Cite:4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6ECZ
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BU of 6ecz by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
Descriptor: 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION
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
Last modified:2023-10-11
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 Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6F3C
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BU of 6f3c by Molmil
The cytotoxic [Pt(H2bapbpy)] platinum complex interacting with the CGTACG hexamer
Descriptor: DNA (5'-D(*GP*TP*AP*CP*G)-3'), MAGNESIUM ION, [Pt(H2bapbpy)] platinum
Authors:Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F.
Deposit date:2017-11-28
Release date:2019-05-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Induction of a Four-Way Junction Structure in the DNA Palindromic Hexanucleotide 5'-d(CGTACG)-3' by a Mononuclear Platinum Complex.
Angew.Chem.Int.Ed.Engl., 58, 2019
5WLU
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BU of 5wlu by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
Descriptor: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic Anhydrase IX-mimic, ZINC ION
Authors:Lomelino, C.L, Andring, J.T, McKenna, R.
Deposit date:2017-07-27
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published

 

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