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
| 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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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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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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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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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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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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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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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
| 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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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
| 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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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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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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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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4THN
| THE CRYSTAL STRUCTURE OF ALPHA-THROMBIN-HIRUNORM IV COMPLEX REVEALS A NOVEL SPECIFICITY SITE RECOGNITION MODE. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM IV | Authors: | Lombardi, A, De Simone, G, Nastri, F, Galdiero, S, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V. | Deposit date: | 1998-09-18 | Release date: | 1999-06-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of alpha-thrombin-hirunorm IV complex reveals a novel specificity site recognition mode. Protein Sci., 8, 1999
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2AYT
| The crystal structure of a protein disulfide oxidoreductase from aquifex aeolicus | Descriptor: | GLYCEROL, SULFATE ION, glutaredoxin-like protein | Authors: | Pedone, E, D'Ambrosio, K, De Simone, G, Rossi, M, Pedone, C, Bartolucci, S. | Deposit date: | 2005-09-08 | Release date: | 2006-07-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insights on a new PDI-like family: structural and functional analysis of a protein disulfide oxidoreductase from the bacterium Aquifex aeolicus J.Mol.Biol., 356, 2006
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4QY3
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2EWB
| The crystal structure of Bovine Lens Leucine Aminopeptidase in complex with zofenoprilat | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CARBONATE ION, Cytosol aminopeptidase, ... | Authors: | Alterio, V, Pedone, C, De Simone, G. | Deposit date: | 2005-11-02 | Release date: | 2006-04-04 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Metal Ion Substitution in the Catalytic Site Greatly Affects the Binding of Sulfhydryl-Containing Compounds to Leucyl Aminopeptidase. Biochemistry, 45, 2006
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5CJF
| The crystal structure of the human carbonic anhydrase XIV in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor. | Descriptor: | 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 14, GLYCEROL, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2015-07-14 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors. J.Med.Chem., 58, 2015
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3C7P
| Crystal structure of human carbonic anhydrase II in complex with STX237 | Descriptor: | (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate, CHLORIDE ION, Carbonic anhydrase 2, ... | Authors: | Di Fiore, A, De Simone, G. | Deposit date: | 2008-02-08 | Release date: | 2009-01-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography Mol.Cancer Ther., 7, 2008
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3UK8
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5E2R
| The crystal structure of the human carbonic anhydrase II in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor | Descriptor: | 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2015-10-01 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors. J.Med.Chem., 58, 2015
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