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4R5A
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BU of 4r5a by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4R5B
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BU of 4r5b by Molmil
Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4QY3
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BU of 4qy3 by Molmil
THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH AN ORTHO-SUBSTITUTED BENZOIC ACID
Descriptor: 2-[(S)-benzylsulfinyl]benzoic acid, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2014-07-23
Release date:2014-12-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Out of the active site binding pocket for carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 51, 2014
4R59
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BU of 4r59 by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4RH2
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BU of 4rh2 by Molmil
Crystal structure of human carbonic anhydrase II in complex with 2-(6-hydroxy-3-Oxo-3H-xanthen-9-yl)-5-{3-1-(4-sulfamoyl-phenyl)-1h-[1,2,3]triazol-4-ylmethyl-thioureido}-benzoic acid
Descriptor: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Ferraroni, M.
Deposit date:2014-10-01
Release date:2015-11-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:New classes of carbonic anhydrase inhibitors
to be published
4RIU
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BU of 4riu by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Saccharin-Based Inhibitor
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-10-07
Release date:2015-02-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.651 Å)
Cite:Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
4RIV
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BU of 4riv by Molmil
A Carbonic Anhydrase IX Mimic in Complex with Saccharin
Descriptor: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-10-07
Release date:2015-02-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
4RUZ
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BU of 4ruz by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-ethoxybenzenesulfonamide
Descriptor: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4RXY
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BU of 4rxy by Molmil
Crystal Structure of the Beta Carbonic Anhydrase psCA3 isolated from Pseudomonas aeruginosa
Descriptor: Carbonic anhydrase, GLYCEROL, ZINC ION
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-12-12
Release date:2015-06-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.901 Å)
Cite:Structure and inhibition studies of a type II beta-carbonic anhydrase psCA3 from Pseudomonas aeruginosa.
Bioorg.Med.Chem., 23, 2015
4RUY
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BU of 4ruy by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-propoxybenzenesulfonamide
Descriptor: 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4RUX
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BU of 4rux by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-(allyloxy)benzenesulfonamide
Descriptor: 4-(allyloxy)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
5TFX
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BU of 5tfx by Molmil
New method for synthesis of benzoxazole amide inhibitors of carbonic anhydrase
Descriptor: Carbonic anhydrase 2, GLYCEROL, N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide, ...
Authors:Peat, T.S, Supuran, C.
Deposit date:2016-09-26
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Intramolecular oxidative deselenization of acylselenoureas: a facile synthesis of benzoxazole amides and carbonic anhydrase inhibitors.
Org. Biomol. Chem., 14, 2016
6XXT
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BU of 6xxt by Molmil
The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
Descriptor: 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2020-01-28
Release date:2020-06-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms.
Acs Med.Chem.Lett., 11, 2020
6XWZ
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BU of 6xwz by Molmil
Carbonic Anhydrase II-mediated hydrolysis of selenolester
Descriptor: GLYCEROL, ZINC ION, benzeneselenol, ...
Authors:Angeli, A, Feraroni, M.
Deposit date:2020-01-24
Release date:2021-02-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Selenolesterase enzyme activity of carbonic anhydrases
Chem.Commun.(Camb.), 2020
6YL7
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BU of 6yl7 by Molmil
Crystal structure of beta carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei
Descriptor: Beta carbonic anhydrase, ZINC ION
Authors:Angeli, A, Ferraroni, M.
Deposit date:2020-04-06
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:Crystal Structure of a Tetrameric Type II beta-Carbonic Anhydrase from the Pathogenic BacteriumBurkholderia pseudomallei.
Molecules, 25, 2020
6Y04
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BU of 6y04 by Molmil
Crystal structure of beta-carbonic anhydrase isoform I (TvaCA1) from the Trichomonas vaginalis protozoan.
Descriptor: Carbonic anhydrase, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2020-02-06
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Biochemical and structural characterisation of a protozoan beta-carbonic anhydrase fromTrichomonas vaginalis.
J Enzyme Inhib Med Chem, 35, 2020
6YQT
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BU of 6yqt by Molmil
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE
Descriptor: 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2020-04-18
Release date:2020-07-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56, 2020
6YJN
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BU of 6yjn by Molmil
Crystal structure of beta carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei.
Descriptor: Beta carbonic anhydrase, ZINC ION
Authors:Angeli, A, Ferraroni, M.
Deposit date:2020-04-03
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structure of a Tetrameric Type II beta-Carbonic Anhydrase from the Pathogenic BacteriumBurkholderia pseudomallei.
Molecules, 25, 2020
6YQU
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BU of 6yqu by Molmil
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE
Descriptor: 3~{H}-1,3-benzoxazole-2-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2020-04-18
Release date:2020-07-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.478 Å)
Cite:2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56, 2020
6YRI
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BU of 6yri by Molmil
THE CRYSTAL STRUCTURE OF THE COMPLEX OF HCAII WITH CAFFEIC ACID
Descriptor: CAFFEIC ACID, Carbonic anhydrase 2, GLYCEROL, ...
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2020-04-20
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Catechols: a new class of carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 56, 2020
6YPW
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BU of 6ypw by Molmil
Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide
Descriptor: 4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Angeli, A, Ferraroni, M.
Deposit date:2020-04-16
Release date:2021-04-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors.
J.Med.Chem., 64, 2021
6ZR8
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BU of 6zr8 by Molmil
The crystal structure of 2-(4-Benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II
Descriptor: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G, D'Ambrosio, K.
Deposit date:2020-07-11
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
New J.Chem., 45, 2021
6ZR9
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BU of 6zr9 by Molmil
The crystal structure of the complex of hCAVII with 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
Descriptor: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 7, ZINC ION
Authors:D'Ambrosio, K, De Simone, G, Di Fiore, A.
Deposit date:2020-07-11
Release date:2021-06-16
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
New J.Chem., 45, 2021
7A6V
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BU of 7a6v by Molmil
Human Carbonic Anhydrase II in complex with 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
Descriptor: 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2020-08-26
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Calixarenes Incorporating Sulfonamide Moieties: Versatile Ligands for Carbonic Anhydrases Inhibition.
Chemistry, 28, 2022
7M24
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BU of 7m24 by Molmil
Human carbonic anhydrase II in complex with (R)-rosiglitazone
Descriptor: (R)-ROSIGLITAZONE, Carbonic anhydrase 2, ZINC ION
Authors:Mueller, S.L, Peat, T.S.
Deposit date:2021-03-16
Release date:2022-02-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021

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