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6G4T
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BU of 6g4t by Molmil
The crystal structure of uninhibited C183S/C217S mutant of human CA VII
分子名称: Carbonic anhydrase 7, ZINC ION
著者Di Fiore, A, D'Ambrosio, K, De Simone, G.
登録日2018-03-28
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior.
Int J Mol Sci, 19, 2018
4R5B
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BU of 4r5b by Molmil
Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate
分子名称: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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
分子名称: 2-[(S)-benzylsulfinyl]benzoic acid, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
著者D'Ambrosio, K, De Simone, G.
登録日2014-07-23
公開日2014-12-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Out of the active site binding pocket for carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 51, 2014
4PQ7
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BU of 4pq7 by Molmil
The crystal structure of the human carbonic anhydrase ii in complex with a sulfamide inhibitor
分子名称: 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene, Carbonic anhydrase 2, GLYCEROL, ...
著者Alterio, V, De Simone, G.
登録日2014-02-28
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors.
Biomed Res Int, 2014, 2014
3K7K
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BU of 3k7k by Molmil
Crystal structure of the complex between Carbonic Anhydrase II and anions
分子名称: Carbonic anhydrase 2, MERCURY (II) ION, ZINC ION, ...
著者Temperini, C.
登録日2009-10-13
公開日2010-01-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Carbonic anhydrase inhibitors. X-ray crystal studies of the carbonic anhydrase II-trithiocarbonate adduct-An inhibitor mimicking the sulfonamide and urea binding to the enzyme
Bioorg.Med.Chem.Lett., 20, 2010
4R59
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BU of 4r59 by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
分子名称: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
分子名称: 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, ...
著者Ferraroni, M.
登録日2014-10-01
公開日2015-11-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献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
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Mahon, B.P, McKenna, R.
登録日2014-10-07
公開日2015-02-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.651 Å)
主引用文献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
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-10-07
公開日2015-02-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.631 Å)
主引用文献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
分子名称: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Pinard, M.A, Mckenna, R.
登録日2014-11-23
公開日2015-04-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4ITP
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BU of 4itp by Molmil
Structure of human carbonic anhydrase II bound to a benzene sulfonamide
分子名称: 2-phenyl-N-(4-sulfamoylbenzyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Biswas, S, McKenna, R.
登録日2013-01-18
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献Structural study of the location of the phenyl tail of benzene sulfonamides and the effect on human carbonic anhydrase inhibition.
Bioorg.Med.Chem., 21, 2013
4IWZ
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BU of 4iwz by Molmil
structure of hCAII in complex with an acetazolamide derivative
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biswas, S, McKenna, R.
登録日2013-01-24
公開日2013-12-11
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.598 Å)
主引用文献Effect of incorporating a thiophene tail in the scaffold of acetazolamide on the inhibition of human carbonic anhydrase isoforms I, II, IX and XII.
Bioorg.Med.Chem.Lett., 23, 2013
5TUO
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BU of 5tuo by Molmil
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor.
分子名称: 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-06
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
5TT8
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BU of 5tt8 by Molmil
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with benzolamide
分子名称: 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-02
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
5TT3
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BU of 5tt3 by Molmil
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with ethoxzolamide
分子名称: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-01
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
5N5K
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BU of 5n5k by Molmil
Human catalytic MMP-12 in complex with 5-(1,2-dithiolan-3-yl)-N-(3-hydroxypropyl)pentanamide
分子名称: 5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide, ACETOHYDROXAMIC ACID, CALCIUM ION, ...
著者Calderone, V.
登録日2017-02-14
公開日2017-11-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
5N0D
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BU of 5n0d by Molmil
Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N0E
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BU of 5n0e by Molmil
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N5J
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BU of 5n5j by Molmil
Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-yl)pentanamido)propane-1-sulfonate
分子名称: 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid, ACETOHYDROXAMIC ACID, CALCIUM ION, ...
著者Calderone, V.
登録日2017-02-14
公開日2017-11-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
4KUW
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BU of 4kuw by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(4-fluorophenylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published
5TV3
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BU of 5tv3 by Molmil
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
分子名称: (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-07
公開日2017-09-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
5WLU
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BU of 5wlu by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic Anhydrase IX-mimic, ZINC ION
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
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
分子名称: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G, Esposito, D.
登録日2017-05-16
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
5MJN
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BU of 5mjn by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide
分子名称: 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Leitans, J, Tars, K.
登録日2016-12-01
公開日2017-12-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.
Bioorg. Med. Chem., 25, 2017
4KV0
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BU of 4kv0 by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-tosylureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Combining the tail and the ring approaches for obtaining potent and isoform-selective carbonic anhydrase inhibitors: solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 22, 2014

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