2NXR
 
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1YO1
 | | Proton Transfer from His200 in Human Carbonic Anhydrase II | | Descriptor: | Carbonic anhydrase II, SULFATE ION, ZINC ION | | Authors: | Bhatt, D, Tu, C, Fisher, S.Z, Hernandez Prada, J.A, McKenna, R, Silverman, D.N. | | Deposit date: | 2005-01-26 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Proton transfer in a Thr200His mutant of human carbonic anhydrase II
Proteins, 61, 2005
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3R17
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5LMD
 | | 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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3M2Z
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2Q1B
 | | Carbonic Anhydrase II in Complex with Saccharin | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Klebe, G, Heine, A, Koehler, K. | | Deposit date: | 2007-05-24 | | Release date: | 2007-09-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
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1ZH9
 | | carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase II, ... | | Authors: | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | Deposit date: | 2005-04-23 | | Release date: | 2006-05-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor
To be Published
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3RZ8
 | | Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-hexyl-4-sulfamoylbenzamide, ... | | Authors: | Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.W. | | Deposit date: | 2011-05-11 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
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4E5Q
 | | Human Carbonic Anhydrase II in complex with cyanate | | Descriptor: | Carbonic anhydrase 2, ZINC ION, cyanic acid | | Authors: | West, D, McKenna, R. | | Deposit date: | 2012-03-14 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7024 Å) | | Cite: | Human carbonic anhydrase II-cyanate inhibitor complex: putting the debate to rest.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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8SD7
 | | Carbonic anhydrase II radiation damage RT 61-90 | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.E, Mckenna, R. | | Deposit date: | 2023-04-06 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
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5FLP
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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2F14
 | | Tne Crystal Structure of the Human Carbonic Anhydrase II in Complex with a Fluorescent Inhibitor | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC ACID, Carbonic anhydrase 2, ... | | Authors: | Alterio, V, Pedone, C, De Simone, G. | | Deposit date: | 2005-11-14 | | Release date: | 2006-10-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX.
J.Am.Chem.Soc., 128, 2006
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4M2V
 | | Genetically engineered Carbonic Anhydrase IX in complex with Brinzolamide | | Descriptor: | (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-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 (1.718 Å) | | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
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6EEO
 | | 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
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6RVL
 | | Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl- | | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-05-31 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
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3V3I
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7BI5
 | | Human CA II in complex with benzyl alcohol | | Descriptor: | Carbonic anhydrase 2, ZINC ION, phenylmethanol | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2021-01-12 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule.
Biochem.Biophys.Res.Commun., 548, 2021
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3S73
 | | The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Snyder, P.W, Heroux, A, Whitesides, G.W. | | Deposit date: | 2011-05-26 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3SAP
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-{[(5-butyl-2-pyrimidinyl)sulfanyl]acetyl}benzenesulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide, BICINE, ... | | Authors: | Grazulis, S, Manakova, E, Tamulaitiene, G. | | Deposit date: | 2011-06-03 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases.
Eur.J.Med.Chem., 51, 2012
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5N0E
 | | Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | | Descriptor: | 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2017-02-02 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
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3MNI
 | | Human Carbonic Anhydrase II Mutant K170D | | Descriptor: | Carbonic anhydrase 2, SODIUM ION, ZINC ION | | Authors: | Domsic, J.F, McKenna, R. | | Deposit date: | 2010-04-21 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and kinetic study of the extended active site for proton transfer in human carbonic anhydrase II.
Biochemistry, 49, 2010
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3T5U
 | | 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
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8OGD
 | | Structure of zinc(II) double mutant human carbonic anhydrase II bound to thiocyanate | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, THIOCYANATE ION, ... | | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | | Deposit date: | 2023-03-20 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase.
J.Inorg.Biochem., 244, 2023
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6T4P
 | | Human Carbonic anhydrase II bound by napthalene-1-sulfonamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-14 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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3MNK
 | | Human Carbonic Anhydrase II Mutant K170H | | Descriptor: | Carbonic anhydrase 2, SODIUM ION, ZINC ION | | Authors: | Domsic, J.F, McKenna, R. | | Deposit date: | 2010-04-21 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and kinetic study of the extended active site for proton transfer in human carbonic anhydrase II.
Biochemistry, 49, 2010
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