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4M2U
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BU of 4m2u by Molmil
Carbonic Anhydrase II in complex with Dorzolamide
Descriptor: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R.
Deposit date:2013-08-05
Release date:2013-11-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
4CQ0
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BU of 4cq0 by Molmil
Cyclic secondary sulfonamides: unusually good inhibitors of cancer- related carbonic anhydrase enzymes
Descriptor: 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide, CARBONIC ANHYDRASE 2, FORMIC ACID, ...
Authors:Moeker, J, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S.
Deposit date:2014-02-10
Release date:2014-04-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Cyclic Secondary Sulfonamides: Unusually Good Inhibitors of Cancer-Related Carbonic Anhydrase Enzymes.
J.Med.Chem., 57, 2014
2ABE
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BU of 2abe by Molmil
Carbonic anhydrase activators: X-ray crystal structure of the adduct of human isozyme II with L-histidine as a platform for the design of stronger activators
Descriptor: Carbonic anhydrase II, HISTIDINE, MERCURY (II) ION, ...
Authors:Temperini, C, Scozzafava, A, Puccetti, L, Supuran, C.T.
Deposit date:2005-07-15
Release date:2005-10-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Carbonic anhydrase activators: X-ray crystal structure of the adduct of human isozyme II with l-histidine as a platform for the design of stronger activators.
Bioorg.Med.Chem.Lett., 15, 2005
6IC2
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BU of 6ic2 by Molmil
Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII
Descriptor: Carbonic anhydrase 2, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, ZINC ION
Authors:Angeli, A, Ferraroni, M, Supuran, C.T, Carta, F.
Deposit date:2018-12-01
Release date:2019-05-15
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Polypharmacology of epacadostat: a potent and selective inhibitor of the tumor associated carbonic anhydrases IX and XII.
Chem.Commun.(Camb.), 55, 2019
3R16
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BU of 3r16 by Molmil
Human CAII bound to N-(4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Biswas, S, McKenna, R, Supuran, C.T.
Deposit date:2011-03-09
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Bioorg.Med.Chem., 19, 2011
5G01
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BU of 5g01 by Molmil
An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C
Descriptor: CARBONIC ANHYDRASE 2, PSAMMAPLIN C, SODIUM ION, ...
Authors:Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A.
Deposit date:2016-03-16
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
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
5G0C
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BU of 5g0c by Molmil
An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C
Descriptor: CARBONIC ANHYDRASE 2, ETHANOL, SODIUM ION, ...
Authors:Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A.
Deposit date:2016-03-17
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
1AVN
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BU of 1avn by Molmil
HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH THE HISTAMINE ACTIVATOR
Descriptor: AZIDE ION, CARBONIC ANHYDRASE II, HISTAMINE, ...
Authors:Briganti, F, Mangani, S, Orioli, P, Scozzafava, A, Vernaglione, G, Supuran, C.T.
Deposit date:1997-09-17
Release date:1997-12-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Carbonic anhydrase activators: X-ray crystallographic and spectroscopic investigations for the interaction of isozymes I and II with histamine.
Biochemistry, 36, 1997
1BV3
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BU of 1bv3 by Molmil
HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH UREA
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, PROTEIN (CARBONIC ANHYDRASE II), UREA, ...
Authors:Briganti, F, Mangani, S, Scozzafava, A, Vernaglione, G, Supuran, C.T.
Deposit date:1998-09-22
Release date:1999-09-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Carbonic anhydrase catalyzes cyanamide hydration to urea: is it mimicking the physiological reaction?
J.Biol.Inorg.Chem., 4, 1999
1F2W
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BU of 1f2w by Molmil
THE MECHANISM OF CYANAMIDE HYDRATION CATALYZED BY CARBONIC ANHYDRASE II REVEALED BY CRYOGENIC X-RAY DIFFRACTION
Descriptor: 4-(HYDROXYMERCURY)BENZOIC ACID, CARBONIC ANHYDRASE II, CYANAMIDE, ...
Authors:Guerri, A, Briganti, F, Scozzafava, A, Supuran, C.T, Mangani, S.
Deposit date:2000-05-30
Release date:2000-06-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mechanism of cyanamide hydration catalyzed by carbonic anhydrase II suggested by cryogenic X-ray diffraction.
Biochemistry, 39, 2000
1NO9
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BU of 1no9 by Molmil
Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha Thrombin, N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE, ...
Authors:De Simone, G, Menchise, V, Omaggio, S, Pedone, C, Scozzafava, A, Supuran, C.T.
Deposit date:2003-01-16
Release date:2003-08-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:DESIGN OF WEAKLY BASIC THROMBIN INHIBITORS INCORPORATING NOVEL P1 BINDING FUNCTIONS: MOLECULAR AND X-RAY CRYSTALLOGRAPHIC STUDIES
Biochemistry, 42, 2003
1OQ5
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BU of 1oq5 by Molmil
CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR
Descriptor: 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION
Authors:Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G.
Deposit date:2003-03-07
Release date:2004-03-23
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
6F3B
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BU of 6f3b by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor
Descriptor: 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ...
Authors:Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M.
Deposit date:2017-11-28
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
6FAG
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BU of 6fag by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor
Descriptor: 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ...
Authors:Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D.
Deposit date:2017-12-15
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
6EVR
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BU of 6evr by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor
Descriptor: 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
Authors:Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
Deposit date:2017-11-02
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6EX1
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BU of 6ex1 by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor
Descriptor: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
Authors:Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
Deposit date:2017-11-07
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6FAF
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BU of 6faf by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor
Descriptor: 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ...
Authors:Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D.
Deposit date:2017-12-15
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
2AW1
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BU of 2aw1 by Molmil
Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib
Descriptor: 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ...
Authors:Di Fiore, A, Pedone, C, D'Ambrosio, K, Scozzafava, A, De Simone, G, Supuran, C.T.
Deposit date:2005-08-31
Release date:2006-07-04
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II
Bioorg.Med.Chem.Lett., 16, 2006
2EZ7
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BU of 2ez7 by Molmil
Carbonic anhydrase activators. Activation of isozymes I, II, IV, VA, VII and XIV with L- and D-histidine and crystallographic analysis of their adducts with isoform II: engineering proton transfer processes within the active site of an enzyme
Descriptor: Carbonic anhydrase 2, D-HISTIDINE, MERCURY (II) ION, ...
Authors:Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T.
Deposit date:2005-11-10
Release date:2006-07-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Carbonic Anhydrase Activators. Activation of Isozymes I, II, IV, VA, VII, and XIV with L- and D-Histidine and Crystallographic Analysis of Their Adducts with Isoform II: Engineering Proton-Transfer Processes within the Active Site of an Enzyme.
Chemistry, 12, 2006
3B4F
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BU of 3b4f by Molmil
Carbonic anhydrase inhibitors. Interaction of 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
Descriptor: 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ...
Authors:Guzel, o, Temperini, c, Innocenti, a, Scozzafava, A, Salman, a, Supuran, c.t.
Deposit date:2007-10-24
Release date:2008-01-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Carbonic anhydrase inhibitors. Interaction of 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies.
Bioorg.Med.Chem.Lett., 18, 2008
3BL0
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BU of 3bl0 by Molmil
Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
Descriptor: 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Temperini, C, Supuran, C.T, Blackburn, G.M.
Deposit date:2007-12-10
Release date:2008-01-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies.
Bioorg.Med.Chem.Lett., 18, 2008
6QQM
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BU of 6qqm by Molmil
Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Putative carbonic anhydrase, ...
Authors:Ferraroni, M, Angeli, A, Supuran, C.T.
Deposit date:2019-02-18
Release date:2019-11-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
2W3N
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BU of 2w3n by Molmil
Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans
Descriptor: ACETATE ION, CARBONIC ANHYDRASE 2, GLYCEROL, ...
Authors:Schlicker, C, Hall, R.A, Vullo, D, Middelhaufe, S, Gertz, M, Supuran, C.T, Muehlschlegel, F.A, Steegborn, C.
Deposit date:2008-11-13
Release date:2008-12-30
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans.
J. Mol. Biol., 385, 2009
2W3Q
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BU of 2w3q by Molmil
Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans
Descriptor: CARBONIC ANHYDRASE 2, CHLORIDE ION, ZINC ION
Authors:Schlicker, C, Hall, R.A, Vullo, D, Middelhaufe, S, Gertz, M, Supuran, C.T, Muehlschlegel, F.A, Steegborn, C.
Deposit date:2008-11-14
Release date:2008-12-30
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Structure and Inhibition of the Co(2)-Sensing Carbonic Anhydrase Can2 from the Pathogenic Fungus Cryptococcus Neoformans.
J.Mol.Biol., 385, 2009

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