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1QZ3
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BU of 1qz3 by Molmil
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
4X5S
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BU of 4x5s by Molmil
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
1U4N
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BU of 1u4n by Molmil
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
1JJI
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BU of 1jji by Molmil
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
1EVQ
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BU of 1evq by Molmil
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
5GDS
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BU of 5gds by Molmil
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
1AFE
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BU of 1afe by Molmil
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
1AE8
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BU of 1ae8 by Molmil
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
1NO9
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BU of 1no9 by Molmil
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
6R3W
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BU of 6r3w by Molmil
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
6R3Y
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BU of 6r3y by Molmil
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
2HD6
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BU of 2hd6 by Molmil
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
4PQ7
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BU of 4pq7 by Molmil
The crystal structure of the human carbonic anhydrase ii in complex with a sulfamide inhibitor
Descriptor: 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2014-02-28
Release date:2014-10-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors.
Biomed Res Int, 2014, 2014
2GD8
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BU of 2gd8 by Molmil
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
7BI5
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BU of 7bi5 by Molmil
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
5O07
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BU of 5o07 by Molmil
The crystal structure of the human carbonic anhydrase II in complex with a nitroimidazole sulfamate inhibitor
Descriptor: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2017-05-16
Release date:2017-08-02
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.
J Enzyme Inhib Med Chem, 32, 2017
6H29
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BU of 6h29 by Molmil
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
5FDI
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BU of 5fdi by Molmil
Crystal structure of Human Carbonic Anhydrase II with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
Descriptor: 1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
Deposit date:2015-12-16
Release date:2016-05-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies.
Org.Biomol.Chem., 14, 2016
4XE1
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BU of 4xe1 by Molmil
Human carbonic anhydrase II in complex with 6-SULFAMOYL-SACCHARIN
Descriptor: 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2014-12-21
Release date:2015-03-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor.
Org.Biomol.Chem., 13, 2015
8C0Q
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BU of 8c0q by Molmil
Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
Descriptor: (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2022-12-19
Release date:2023-03-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
8C0R
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BU of 8c0r by Molmil
Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
Descriptor: Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2022-12-19
Release date:2023-03-08
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
4THN
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BU of 4thn by Molmil
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
3BET
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BU of 3bet by Molmil
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
7NTB
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BU of 7ntb by Molmil
Crystal structure of human carbonic anhydrase with a benzophenone-derivative
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2021-03-09
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interaction Studies between Carbonic Anhydrase and a Sulfonamide Inhibitor by Experimental and Theoretical Approaches
Acs Med.Chem.Lett., 13, 2022
6XXT
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BU of 6xxt by Molmil
The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
Descriptor: 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2020-01-28
Release date:2020-06-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms.
Acs Med.Chem.Lett., 11, 2020

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