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: | 2024-11-13 | 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
|
|
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: | 2024-10-30 | 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
|
|
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
|
|
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
|
|
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: | 2024-10-30 | 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
|
|
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
|
|
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: | 2024-11-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Mycobacterial and Human Nitrobindins: Structure and Function. Antioxid.Redox Signal., 33, 2020
|
|
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: | 2024-11-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mycobacterial and Human Nitrobindins: Structure and Function. Antioxid.Redox Signal., 33, 2020
|
|
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: | 2024-10-23 | 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
|
|
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: | 2024-10-23 | 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
|
|
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: | 2024-11-13 | 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
|
|
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
|
|
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
|
|
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
|
|
5J8Z
| Human carbonic anhydrase II in complex with ligand | Descriptor: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2016-04-08 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors. Bioorg.Med.Chem., 24, 2016
|
|
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
|
|
4MO8
| |
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
|
|
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
|
|
3T5Z
| Crystal structure of the human carbonic anhydrase II in complex with N-methoxy-benzenesulfonamide | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-methoxybenzenesulfonamide, ... | 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 (1.65 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
|
|
2QO8
| |
2POW
| The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-trifluoromethyl-benzene-1,3-disulfonamide | Descriptor: | 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2007-04-27 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
|
|
2POV
| The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-chloro-benzene-1,3-disulfonamide | Descriptor: | 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2007-04-27 | Release date: | 2007-07-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies. Bioorg.Med.Chem.Lett., 17, 2007
|
|
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
|
|
1ZE8
| Carbonic anhydrase II in complex with a membrane-impermeant sulfonamide inhibitor | Descriptor: | 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ... | Authors: | Menchise, V, De Simone, G, Alterio, V, Di Fiore, A, Pedone, C, Scozzafava, A, Supuran, C.T. | Deposit date: | 2005-04-18 | Release date: | 2005-10-18 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic anhydrase inhibitors: stacking with Phe131 determines active site binding region of inhibitors as exemplified by the X-ray crystal structure of a membrane-impermeant antitumor sulfonamide complexed with isozyme II J.Med.Chem., 48, 2005
|
|