1EVQ
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![BU of 1evq by Molmil](/molmil-images/mine/1evq) | THE CRYSTAL STRUCTURE OF THE THERMOPHILIC CARBOXYLESTERASE EST2 FROM ALICYCLOBACILLUS ACIDOCALDARIUS | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SERINE HYDROLASE | Authors: | De Simone, G, Galdiero, S, Manco, G, Lang, D, Rossi, M, Pedone, C. | Deposit date: | 2000-04-20 | Release date: | 2000-11-22 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A snapshot of a transition state analogue of a novel thermophilic esterase belonging to the subfamily of mammalian hormone-sensitive lipase. J.Mol.Biol., 303, 2000
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1U4N
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![BU of 1u4n by Molmil](/molmil-images/mine/1u4n) | Crystal Structure Analysis of the M211S/R215L EST2 mutant | Descriptor: | CARBOXYLESTERASE EST2, SULFATE ION | Authors: | De Simone, G, Menchise, V, Alterio, V, Mandrich, L, Rossi, M, Manco, G, Pedone, C. | Deposit date: | 2004-07-26 | Release date: | 2004-10-05 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Crystal Structure of an EST2 Mutant Unveils Structural Insights on the H Group of the Carboxylesterase/Lipase Family. J.Mol.Biol., 343, 2004
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1JJI
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![BU of 1jji by Molmil](/molmil-images/mine/1jji) | The Crystal Structure of a Hyper-thermophilic Carboxylesterase from the Archaeon Archaeoglobus fulgidus | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Carboxylesterase | Authors: | De Simone, G, Menchise, V, Manco, G, Mandrich, L, Sorrentino, N, Lang, D, Rossi, M, Pedone, C. | Deposit date: | 2001-07-06 | Release date: | 2001-12-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon Archaeoglobus fulgidus. J.Mol.Biol., 314, 2001
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4X5S
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![BU of 4x5s by Molmil](/molmil-images/mine/4x5s) | The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense. | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ... | Authors: | De Simone, G, Alterio, V, Di Fiore, A. | Deposit date: | 2014-12-05 | Release date: | 2015-05-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense. Bioorg.Med.Chem.Lett., 25, 2015
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1QZ3
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![BU of 1qz3 by Molmil](/molmil-images/mine/1qz3) | CRYSTAL STRUCTURE OF MUTANT M211S/R215L OF CARBOXYLESTERASE EST2 COMPLEXED WITH HEXADECANESULFONATE | Descriptor: | 1-HEXADECANOSULFONIC ACID, CARBOXYLESTERASE EST2 | Authors: | De Simone, G, Mandrich, L, Menchise, V, Giordano, V, Febbraio, F, Rossi, M, Pedone, C, Manco, G. | Deposit date: | 2003-09-15 | Release date: | 2004-03-23 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A substrate-induced switch in the reaction mechanism of a thermophilic esterase: kinetic evidences and structural basis. J.Biol.Chem., 279, 2004
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6R3W
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![BU of 6r3w by Molmil](/molmil-images/mine/6r3w) | M.tuberculosis nitrobindin with a water molecule coordinated to the heme iron atom | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, UPF0678 fatty acid-binding protein-like protein ERS007657_00996 | Authors: | De Simone, G, di Masi, A, Polticelli, F, Pesce, A, Nardini, M, Bolognesi, M, Ciaccio, C, Coletta, M, Turilli, E.S, Fasano, M, Tognaccini, L, Smulevich, G, Abbruzzetti, S, Viappiani, C, Bruno, S, Ascenzi, P. | Deposit date: | 2019-03-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Mycobacterial and Human Nitrobindins: Structure and Function. Antioxid.Redox Signal., 33, 2020
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6R3Y
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![BU of 6r3y by Molmil](/molmil-images/mine/6r3y) | M.tuberculosis nitrobindin with a cyanide molecule coordinated to the heme iron atom | Descriptor: | CYANIDE ION, PROTOPORPHYRIN IX CONTAINING FE, UPF0678 fatty acid-binding protein-like protein ERS007657_00996 | Authors: | De Simone, G, di Masi, A, Polticelli, F, Pesce, A, Nardini, M, Bolognesi, M, Ciaccio, C, Coletta, M, Turilli, E.S, Fasano, M, Tognaccini, L, Smulevich, G, Abbruzzetti, S, Viappiani, C, Bruno, S, Ascenzi, P. | Deposit date: | 2019-03-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mycobacterial and Human Nitrobindins: Structure and Function. Antioxid.Redox Signal., 33, 2020
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5GDS
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![BU of 5gds by Molmil](/molmil-images/mine/5gds) | HIRUNORMS ARE TRUE HIRUDIN MIMETICS. THE CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN:HIRUNORM V COMPLEX | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM V | Authors: | De Simone, G, Lombardi, A, Galdiero, S, Nastri, F, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V. | Deposit date: | 1997-07-17 | Release date: | 1998-01-21 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Hirunorms are true hirudin mimetics. The crystal structure of human alpha-thrombin-hirunorm V complex. Protein Sci., 7, 1998
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1AFE
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![BU of 1afe by Molmil](/molmil-images/mine/1afe) | HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP | Descriptor: | 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | Authors: | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | Deposit date: | 1997-03-06 | Release date: | 1997-12-03 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study. J.Mol.Biol., 269, 1997
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1AE8
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![BU of 1ae8 by Molmil](/molmil-images/mine/1ae8) | HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP | Descriptor: | 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ... | Authors: | De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P. | Deposit date: | 1997-03-06 | Release date: | 1997-12-03 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study. J.Mol.Biol., 269, 1997
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1NO9
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![BU of 1no9 by Molmil](/molmil-images/mine/1no9) | 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
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2HD6
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![BU of 2hd6 by Molmil](/molmil-images/mine/2hd6) | Crystal structure of the human carbonic anhydrase II in complex with a hypoxia-activatable sulfonamide. | Descriptor: | CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | De Simone, G, Vitale, R.M, Di Fiore, A, Pedone, C. | Deposit date: | 2006-06-20 | Release date: | 2006-10-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Carbonic anhydrase inhibitors: Hypoxia-activatable sulfonamides incorporating disulfide bonds that target the tumor-associated isoform IX. J.Med.Chem., 49, 2006
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4PQ7
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2GD8
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![BU of 2gd8 by Molmil](/molmil-images/mine/2gd8) | Crystal structure analysis of the human carbonic anhydrase II in complex with a 2-substituted estradiol bis-sulfamate | Descriptor: | (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE, CHLORIDE ION, Carbonic anhydrase 2, ... | Authors: | De Simone, G, Di Fiore, A. | Deposit date: | 2006-03-15 | Release date: | 2007-02-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | 2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity. J.Med.Chem., 49, 2006
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5O07
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![BU of 5o07 by Molmil](/molmil-images/mine/5o07) | |
7BI5
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![BU of 7bi5 by Molmil](/molmil-images/mine/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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6H29
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![BU of 6h29 by Molmil](/molmil-images/mine/6h29) | HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH BENZYL CARBAMATE | Descriptor: | (phenylmethyl) carbamate, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2018-07-13 | Release date: | 2018-09-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Inhibition of carbonic anhydrases by a substrate analog: benzyl carbamate directly coordinates the catalytic zinc ion mimicking bicarbonate binding. Chem. Commun. (Camb.), 54, 2018
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6XXT
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![BU of 6xxt by Molmil](/molmil-images/mine/6xxt) | |
7NC4
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![BU of 7nc4 by Molmil](/molmil-images/mine/7nc4) | |
3CZV
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![BU of 3czv by Molmil](/molmil-images/mine/3czv) | Crystal structure of the human carbonic anhydrase XIII in complex with acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 13, GLYCEROL, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2008-04-30 | Release date: | 2008-07-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide. Proteins, 74, 2008
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4G7A
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![BU of 4g7a by Molmil](/molmil-images/mine/4g7a) | The crystal structure of an alpha Carbonic Anhydrase from the extremophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1 | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonate dehydratase, ZINC ION | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2012-07-20 | Release date: | 2013-05-29 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray structure of the first `extremo-{alpha}-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1. Acta Crystallogr.,Sect.D, 69, 2013
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4G09
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6EQU
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![BU of 6equ by Molmil](/molmil-images/mine/6equ) | X-Ray crystal structure of the human carbonic anhydrase II adduct with a membrane-impermeant inhibitor | Descriptor: | 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2017-10-15 | Release date: | 2017-12-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of the human carbonic anhydrase II adduct with 1-(4-sulfamoylphenyl-ethyl)-2,4,6-triphenylpyridinium perchlorate, a membrane-impermeant, isoform selective inhibitor. J Enzyme Inhib Med Chem, 33, 2018
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8CR0
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![BU of 8cr0 by Molmil](/molmil-images/mine/8cr0) | Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor | Descriptor: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2023-03-07 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography. J.Med.Chem., 66, 2023
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7ZW9
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![BU of 7zw9 by Molmil](/molmil-images/mine/7zw9) | |