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PDB: 119 件
1EVQ
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THE CRYSTAL STRUCTURE OF THE THERMOPHILIC CARBOXYLESTERASE EST2 FROM ALICYCLOBACILLUS ACIDOCALDARIUS
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, SERINE HYDROLASE
著者De Simone, G, Galdiero, S, Manco, G, Lang, D, Rossi, M, Pedone, C.
登録日2000-04-20
公開日2000-11-22
最終更新日2024-12-25
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
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Crystal Structure Analysis of the M211S/R215L EST2 mutant
分子名称: CARBOXYLESTERASE EST2, SULFATE ION
著者De Simone, G, Menchise, V, Alterio, V, Mandrich, L, Rossi, M, Manco, G, Pedone, C.
登録日2004-07-26
公開日2004-10-05
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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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The Crystal Structure of a Hyper-thermophilic Carboxylesterase from the Archaeon Archaeoglobus fulgidus
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Carboxylesterase
著者De Simone, G, Menchise, V, Manco, G, Mandrich, L, Sorrentino, N, Lang, D, Rossi, M, Pedone, C.
登録日2001-07-06
公開日2001-12-05
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon Archaeoglobus fulgidus.
J.Mol.Biol., 314, 2001
4X5S
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The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium Sulfurihydrogenibium azorense.
分子名称: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase (Carbonate dehydratase), ...
著者De Simone, G, Alterio, V, Di Fiore, A.
登録日2014-12-05
公開日2015-05-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense.
Bioorg.Med.Chem.Lett., 25, 2015
5LMD
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The crystal structure of hCA II in complex with a benzoxaborole inhibitor
分子名称: 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
著者De Simone, G, Alterio, V, Esposito, D, Di Fiore, A.
登録日2016-07-29
公開日2016-10-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
1QZ3
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CRYSTAL STRUCTURE OF MUTANT M211S/R215L OF CARBOXYLESTERASE EST2 COMPLEXED WITH HEXADECANESULFONATE
分子名称: 1-HEXADECANOSULFONIC ACID, CARBOXYLESTERASE EST2
著者De Simone, G, Mandrich, L, Menchise, V, Giordano, V, Febbraio, F, Rossi, M, Pedone, C, Manco, G.
登録日2003-09-15
公開日2004-03-23
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A substrate-induced switch in the reaction mechanism of a thermophilic esterase: kinetic evidences and structural basis.
J.Biol.Chem., 279, 2004
1AFE
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HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP
分子名称: 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ...
著者De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P.
登録日1997-03-06
公開日1997-12-03
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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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HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP
分子名称: 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN (LARGE SUBUNIT), ...
著者De Simone, G, Balliano, G, Milla, P, Gallina, C, Giordano, C, Tarricone, C, Rizzi, M, Bolognesi, M, Ascenzi, P.
登録日1997-03-06
公開日1997-12-03
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
2GD8
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Crystal structure analysis of the human carbonic anhydrase II in complex with a 2-substituted estradiol bis-sulfamate
分子名称: (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE, CHLORIDE ION, Carbonic anhydrase 2, ...
著者De Simone, G, Di Fiore, A.
登録日2006-03-15
公開日2007-02-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity.
J.Med.Chem., 49, 2006
5GDS
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HIRUNORMS ARE TRUE HIRUDIN MIMETICS. THE CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN:HIRUNORM V COMPLEX
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUNORM V
著者De Simone, G, Lombardi, A, Galdiero, S, Nastri, F, Della Morte, R, Staiano, N, Pedone, C, Bolognesi, M, Pavone, V.
登録日1997-07-17
公開日1998-01-21
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Hirunorms are true hirudin mimetics. The crystal structure of human alpha-thrombin-hirunorm V complex.
Protein Sci., 7, 1998
1NO9
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Design of weakly basic thrombin inhibitors incorporating novel P1 binding functions: molecular and X-ray crystallographic studies.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha Thrombin, N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE, ...
著者De Simone, G, Menchise, V, Omaggio, S, Pedone, C, Scozzafava, A, Supuran, C.T.
登録日2003-01-16
公開日2003-08-26
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献DESIGN OF WEAKLY BASIC THROMBIN INHIBITORS INCORPORATING NOVEL P1 BINDING FUNCTIONS: MOLECULAR AND X-RAY CRYSTALLOGRAPHIC STUDIES
Biochemistry, 42, 2003
6R3Y
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M.tuberculosis nitrobindin with a cyanide molecule coordinated to the heme iron atom
分子名称: CYANIDE ION, PROTOPORPHYRIN IX CONTAINING FE, UPF0678 fatty acid-binding protein-like protein ERS007657_00996
著者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.
登録日2019-03-21
公開日2020-04-08
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Mycobacterial and Human Nitrobindins: Structure and Function.
Antioxid.Redox Signal., 33, 2020
6R3W
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M.tuberculosis nitrobindin with a water molecule coordinated to the heme iron atom
分子名称: PROTOPORPHYRIN IX CONTAINING FE, UPF0678 fatty acid-binding protein-like protein ERS007657_00996
著者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.
登録日2019-03-21
公開日2020-04-08
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Mycobacterial and Human Nitrobindins: Structure and Function.
Antioxid.Redox Signal., 33, 2020
2HD6
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Crystal structure of the human carbonic anhydrase II in complex with a hypoxia-activatable sulfonamide.
分子名称: CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ...
著者De Simone, G, Vitale, R.M, Di Fiore, A, Pedone, C.
登録日2006-06-20
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Carbonic anhydrase inhibitors: Hypoxia-activatable sulfonamides incorporating disulfide bonds that target the tumor-associated isoform IX.
J.Med.Chem., 49, 2006
7NC4
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Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
分子名称: 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2021-01-28
公開日2021-07-14
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII.
Bioorg.Med.Chem., 44, 2021
3UK8
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The crystal structure of the cd-bound domain 3 of the cadmium carbonic anhydrase from marine diatom Thalassiosira weissflogii
分子名称: ACETATE ION, CADMIUM ION, Cadmium-specific carbonic anhydrase
著者Alterio, V, De Simone, G.
登録日2011-11-09
公開日2012-07-11
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and inhibition insights into carbonic anhydrase CDCA1 from the marine diatom Thalassiosira weissflogii.
Biochimie, 94, 2012
8Q3U
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Crystal structure of a fentanyl derivative in complex with human CA VII
分子名称: Carbonic anhydrase 7, GLYCEROL, ZINC ION, ...
著者Alterio, V, Di Fiore, A, De Simone, G.
登録日2023-08-04
公開日2023-09-20
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Discovery of a novel series of potent carbonic anhydrase inhibitors with selective affinity for mu Opioid receptor for Safer and long-lasting analgesia.
Eur.J.Med.Chem., 260, 2023
5N0D
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Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N0E
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Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
9GFW
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HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH 4-methylphenyl-boronic acid at pH 7.4
分子名称: (4-methylphenyl)-tris(oxidanyl)boron, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Alterio, V, De Simone, G, Esposito, D.
登録日2024-08-12
公開日2024-11-06
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Exploring the binding mode of phenyl and vinyl boronic acids to human carbonic anhydrases.
Int.J.Biol.Macromol., 282, 2024
9GFX
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Huma Carbonic anhydrase II in complex with trans-2-phenylvinylboronic acid
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Alterio, V, De Simone, G, Esposito, D.
登録日2024-08-12
公開日2024-11-06
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Exploring the binding mode of phenyl and vinyl boronic acids to human carbonic anhydrases.
Int.J.Biol.Macromol., 282, 2024
9GFV
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HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH 4-methylphenyl-boronic acid
分子名称: (4-methylphenyl)-tris(oxidanyl)boron, Carbonic anhydrase 2, GLYCEROL, ...
著者Alterio, v, De Simone, G, Esposito, D.
登録日2024-08-12
公開日2024-11-06
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Exploring the binding mode of phenyl and vinyl boronic acids to human carbonic anhydrases.
Int.J.Biol.Macromol., 282, 2024
3LXE
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Human Carbonic Anhydrase I in complex with topiramate
分子名称: Carbonic anhydrase 1, ZINC ION, [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate
著者Alterio, V, De Simone, G, Monti, S.M, Truppo, E.
登録日2010-02-25
公開日2010-07-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: the carbonic anhydrase I-topiramate complex.
Org.Biomol.Chem., 2010
3LS2
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Crystal structure of an S-formylglutathione hydrolase from Pseudoalteromonas haloplanktis TAC125
分子名称: CHLORIDE ION, S-formylglutathione Hydrolase
著者Alterio, V, De Simone, G.
登録日2010-02-12
公開日2010-03-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of an S-formylglutathione hydrolase from Pseudoalteromonas haloplanktis TAC125.
Biopolymers, 93, 2010
3ML5
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Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION
著者Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G.
登録日2010-04-16
公開日2011-03-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Bioorg.Med.Chem.Lett., 20, 2010

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