2WEH
 
 | | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | | Descriptor: | 2-CHLOROBENZENESULFONAMIDE, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | | Deposit date: | 2009-03-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors.
Chemmedchem, 4, 2009
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2WEO
 | | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | | Descriptor: | 3-fluorobenzenesulfonamide, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | | Deposit date: | 2009-04-01 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors.
Chemmedchem, 4, 2009
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7SMK
 | | H. neapolitanus carboxysomal rubisco/CsoSCA-peptide (1-50)complex | | Descriptor: | Carboxysome shell carbonic anhydrase, Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain | | Authors: | Blikstad, C, Dugan, E, Laughlin, T.G, Liu, M, Shoemaker, S, Remis, J, Savage, D.F. | | Deposit date: | 2021-10-26 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (1.98 Å) | | Cite: | Identification of a carbonic anhydrase-Rubisco complex within the alpha-carboxysome.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3DA2
 | | X-ray structure of human carbonic anhydrase 13 in complex with inhibitor | | Descriptor: | CHLORIDE ION, Carbonic anhydrase 13, N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide, ... | | Authors: | Pilka, E.S, Picaud, S.S, Yue, W.W, King, O.N.F, Bray, J.E, Filippakopoulos, P, Roos, A.K, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Wikstrom, M, Edwards, A.M, Bountra, C, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-05-28 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | X-ray structure of human carbonic anhydrase 13 in complex with inhibitor.
To be Published
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7SNV
 | | H. neapolitanus carboxysomal rubisco/CsoSCA-peptide (1-50)complex | | Descriptor: | Carboxysome shell carbonic anhydrase, Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain | | Authors: | Blikstad, C, Dugan, E, Laughlin, T.G, Liu, M, Shoemaker, S, Remis, J, Savage, D.F. | | Deposit date: | 2021-10-28 | | Release date: | 2023-05-03 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (2.07 Å) | | Cite: | Identification of a carbonic anhydrase-Rubisco complex within the alpha-carboxysome.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5OGO
 | | Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
To be published
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4BF1
 | | Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide | | Descriptor: | 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, SODIUM ION, ... | | Authors: | Tars, K, Leitans, J, Zalubovskis, R. | | Deposit date: | 2013-03-13 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | 5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
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4BF6
 | | Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-(3-Cyanophenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide | | Descriptor: | 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Tars, K, Leitans, J, Zalubovskis, R. | | Deposit date: | 2013-03-15 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 5-Substituted-(1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamides Strongly Inhibit Human Carbonic Anhydrases I, II, Ix and Xii: Solution and X-Ray Crystallographic Studies.
Bioorg.Med.Chem., 21, 2013
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5OGJ
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
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5OHH
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-07-17 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
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6VKG
 | | Human carbonic anhydrase IX mimic with Epacadostat bound | | Descriptor: | N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, SULFATE ION, ZINC ION, ... | | Authors: | Peat, T.S, Carta, F, Supuran, C.T. | | Deposit date: | 2020-01-20 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX.
Bioorg.Chem., 97, 2020
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6RVF
 | | Crystal structure of hCA II in complex 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$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, 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 (2.07 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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6RPS
 | | 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
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6RFH
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6RW1
 | | Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)- | | Descriptor: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea, Carbonic anhydrase 2, ZINC ION | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2019-06-03 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 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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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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6RG5
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6RIG
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3M98
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3MHC
 | | Crystal structure of human cabonic anhydrase II in adduct with an adamantyl analogue of acetazolamide in a novel hydrophobic binding pocket | | Descriptor: | (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Avvaru, B.S. | | Deposit date: | 2010-04-07 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Carbonic anhydrase inhibitors. The X-ray crystal structure of human isoform II in adduct with an adamantyl analogue of acetazolamide resides in a less utilized binding pocket than most hydrophobic inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3MDZ
 | | Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7 | | Descriptor: | 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | | Authors: | Ugochukwu, E, Shafqat, N, Pilka, E, Chaikuad, A, Krojer, T, Muniz, J, Kim, J, Bray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Carpenter, E.P, Yue, W.W, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-03-31 | | Release date: | 2010-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7
to be published
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3M1W
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3BET
 | | Crystal structure of the human carbonic anhydrase II in complex with STX 641 at 1.85 angstroms resolution | | Descriptor: | (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2007-11-20 | | Release date: | 2008-10-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents
J.Med.Chem., 51, 2008
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7ZL6
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7ZL5
 | | Azosemide in complex with Carbonic Anhydrase I | | Descriptor: | Azosemide, Carbonic anhydrase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-04-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.479 Å) | | Cite: | Sulfonamide diuretic azosemide as an efficient carbonic anhydrase inhibitor
J.Mol.Struct., 1268, 2022
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