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: | 2024-12-25 | | 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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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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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
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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: | 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
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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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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
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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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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
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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: | 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
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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: | 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
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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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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
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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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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
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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
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4LU3
 | | The crystal structure of the human carbonic anhydrase XIV | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 14, GLYCEROL, ... | | Authors: | Alterio, V, De Simone, G, Monti, S.M. | | Deposit date: | 2013-07-24 | | Release date: | 2014-01-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structural comparison between membrane-associated human carbonic anhydrases provides insights into drug design of selective inhibitors.
Biopolymers, 101, 2014
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7P1A
 | | Carbonic Anhydrase VII Sultam Based Inhibitors | | Descriptor: | 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | | Authors: | D'Ambrosio, K, De Simone, G. | | Deposit date: | 2021-07-01 | | Release date: | 2021-11-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain.
Eur.J.Med.Chem., 227, 2021
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6H34
 | | The crystal structure of human carbonic anhydrase II in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide. | | Descriptor: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6H36
 | | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | | Descriptor: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6H38
 | | The crystal structure of human carbonic anhydrase VII in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide. | | Descriptor: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6H37
 | | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide | | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 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: | 2024-11-06 | | 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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7ZW9
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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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