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PDB: 47 results

2POW
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BU of 2pow by Molmil
The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-trifluoromethyl-benzene-1,3-disulfonamide
Descriptor: 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, De Simone, G.
Deposit date:2007-04-27
Release date:2007-07-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
2POV
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BU of 2pov by Molmil
The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-chloro-benzene-1,3-disulfonamide
Descriptor: 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, De Simone, G.
Deposit date:2007-04-27
Release date:2007-07-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
5JQT
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BU of 5jqt by Molmil
Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4
Descriptor: 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, 2,1-benzoxaborol-1(3H)-ol, 4-(HYDROXYMERCURY)BENZOIC ACID, ...
Authors:Alterio, V, Esposito, D, Di Fiore, A, De Simone, G.
Deposit date:2016-05-05
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
5JQ0
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BU of 5jq0 by Molmil
Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7
Descriptor: 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, Esposito, D, Di Fiore, A, De Simone, G.
Deposit date:2016-05-04
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
6RPS
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BU of 6rps by Molmil
X-ray crystal structure of carbonic anhydrase XII complexed with a theranostic monoclonal antibody fragment
Descriptor: ACETATE ION, CADMIUM ION, CHLORIDE ION, ...
Authors:Alterio, V, Esposito, D, De Simone, G.
Deposit date:2019-05-14
Release date:2019-11-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Biochemical and Structural Insights into Carbonic Anhydrase XII/Fab6A10 Complex.
J.Mol.Biol., 431, 2019
5O07
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BU of 5o07 by Molmil
The crystal structure of the human carbonic anhydrase II in complex with a nitroimidazole sulfamate inhibitor
Descriptor: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2017-05-16
Release date:2017-08-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.
J Enzyme Inhib Med Chem, 32, 2017
3IBL
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BU of 3ibl by Molmil
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic bis-sulfamate inhibitor
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2009-07-16
Release date:2009-09-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors
J.Med.Chem., 52, 2009
3IBI
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BU of 3ibi by Molmil
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic sulfamate inhibitor
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2009-07-16
Release date:2009-09-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors
J.Med.Chem., 52, 2009
3IBN
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BU of 3ibn by Molmil
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic bis-sulfamate inhibitor
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2009-07-16
Release date:2009-09-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors
J.Med.Chem., 52, 2009
3IBU
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BU of 3ibu by Molmil
The crystal structure of the human carbonic anhydrase II in complex with an aliphatic sulfamate inhibitor
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2009-07-17
Release date:2009-09-22
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Carbonic anhydrase inhibitors. Comparison of aliphatic sulfamate/bis-sulfamate adducts with isozymes II and IX as a platform for designing tight-binding, more isoform-selective inhibitors
J.Med.Chem., 52, 2009
6SDT
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BU of 6sdt by Molmil
HUMAN CARBONIC ANHYDRASE VII IN COMPLEX WITH A SULFONAMIDE INHIBITOR
Descriptor: Carbonic anhydrase 7, ZINC ION, phenyl-(4-sulfamoylphenoxy)phosphinic acid
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2019-07-29
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
6SDS
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BU of 6sds by Molmil
HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A SULFONAMIDE INHIBITOR
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2019-07-29
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
5FDI
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BU of 5fdi by Molmil
Crystal structure of Human Carbonic Anhydrase II with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
Descriptor: 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
Deposit date:2015-12-16
Release date:2016-05-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
4X5S
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BU of 4x5s by Molmil
The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense.
Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ...
Authors:De Simone, G, Alterio, V, Di Fiore, A.
Deposit date:2014-12-05
Release date:2015-05-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense.
Bioorg.Med.Chem.Lett., 25, 2015
1ZE8
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BU of 1ze8 by Molmil
Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor
Descriptor: 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ...
Authors:Menchise, V, De Simone, G, Alterio, V, Di Fiore, A, Pedone, C, Scozzafava, A, Supuran, C.T.
Deposit date:2005-04-18
Release date:2005-10-18
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Carbonic anhydrase inhibitors: stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II
J.Med.Chem., 48, 2005
1U4N
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BU of 1u4n by Molmil
Crystal Structure Analysis of the M211S/R215L EST2 mutant
Descriptor: CARBOXYLESTERASE EST2, SULFATE ION
Authors:De Simone, G, Menchise, V, Alterio, V, Mandrich, L, Rossi, M, Manco, G, Pedone, C.
Deposit date:2004-07-26
Release date:2004-10-05
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Crystal Structure of an EST2 Mutant Unveils Structural Insights on the H Group of the Carboxylesterase/Lipase Family.
J.Mol.Biol., 343, 2004
2HM7
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BU of 2hm7 by Molmil
Crystal Structure Analysis of the G84S EST2 mutant
Descriptor: Carboxylesterase, SULFATE ION
Authors:Menchise, V, Alterio, V, De Simone, G.
Deposit date:2006-07-11
Release date:2007-06-26
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Functional and structural features of the oxyanion hole in a thermophilic esterase from Alicyclobacillus acidocaldarius.
Proteins, 71, 2007
5FDC
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BU of 5fdc by Molmil
Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
Descriptor: 3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
Deposit date:2015-12-16
Release date:2016-05-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
3T5U
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BU of 3t5u by Molmil
Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide
Descriptor: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ...
Authors:Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G.
Deposit date:2011-07-28
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Chem.Commun.(Camb.), 47, 2011
3T5Z
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BU of 3t5z by Molmil
Crystal structure of the human carbonic anhydrase II in complex with N-methoxy-benzenesulfonamide
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-methoxybenzenesulfonamide, ...
Authors:Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G.
Deposit date:2011-07-28
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Chem.Commun.(Camb.), 47, 2011
3ML5
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BU of 3ml5 by Molmil
Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION
Authors:Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G.
Deposit date:2010-04-16
Release date:2011-03-02
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Bioorg.Med.Chem.Lett., 20, 2010
5LMD
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The crystal structure of hCA II in complex with a benzoxaborole inhibitor
Descriptor: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, Carbonic anhydrase 2, ZINC ION
Authors:De Simone, G, Alterio, V, Esposito, D, Di Fiore, A.
Deposit date:2016-07-29
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
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