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PDB: 115 件
4QY3
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THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH AN ORTHO-SUBSTITUTED BENZOIC ACID
分子名称: 2-[(S)-benzylsulfinyl]benzoic acid, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
著者D'Ambrosio, K, De Simone, G.
登録日2014-07-23
公開日2014-12-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Out of the active site binding pocket for carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 51, 2014
3D0N
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Crystal structure of human carbonic anhydrase XIII
分子名称: ACETATE ION, Carbonic anhydrase 13, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2008-05-02
公開日2008-07-29
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide.
Proteins, 74, 2008
3CZV
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Crystal structure of the human carbonic anhydrase XIII in complex with acetazolamide
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 13, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2008-04-30
公開日2008-07-29
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide.
Proteins, 74, 2008
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
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
6ZR8
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The crystal structure of 2-(4-Benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II
分子名称: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G, D'Ambrosio, K.
登録日2020-07-11
公開日2021-06-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
New J.Chem., 45, 2021
6ZR9
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The crystal structure of the complex of hCAVII with 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
分子名称: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 7, ZINC ION
著者D'Ambrosio, K, De Simone, G, Di Fiore, A.
登録日2020-07-11
公開日2021-06-16
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
New J.Chem., 45, 2021
3DRN
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BU of 3drn by Molmil
The crystal structure of Bcp1 from Sulfolobus Sulfataricus
分子名称: CITRIC ACID, GLYCEROL, Peroxiredoxin, ...
著者D'Ambrosio, K, De Simone, G.
登録日2008-07-11
公開日2009-04-14
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Insights into the catalytic mechanism of the Bcp family: functional and structural analysis of Bcp1 from Sulfolobus solfataricus
Proteins, 76, 2009
7BI5
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Human CA II in complex with benzyl alcohol
分子名称: Carbonic anhydrase 2, ZINC ION, phenylmethanol
著者Alterio, V, De Simone, G.
登録日2021-01-12
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule.
Biochem.Biophys.Res.Commun., 548, 2021
7BEZ
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Zinc bound domain 3 of carbonic anhydrase from marine diatom Thalassiosira weissflogii
分子名称: Cadmium-specific carbonic anhydrase, ZINC ION
著者Alterio, V, De Simone, G.
登録日2021-01-06
公開日2021-07-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.981 Å)
主引用文献Zeta-carbonic anhydrases show CS 2 hydrolase activity: A new metabolic carbon acquisition pathway in diatoms?
Comput Struct Biotechnol J, 19, 2021
7BF0
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Zn-bound domain 3 of CDCA1 in complex with carbon dioxide
分子名称: CARBON DIOXIDE, CHLORIDE ION, Cadmium-specific carbonic anhydrase, ...
著者Alterio, V, De Simone, G.
登録日2020-12-30
公開日2021-07-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Zeta-carbonic anhydrases show CS 2 hydrolase activity: A new metabolic carbon acquisition pathway in diatoms?
Comput Struct Biotechnol J, 19, 2021
3HJP
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The crystal structure of Bcp4 from Sulfolobus Solfataricus
分子名称: CHLORIDE ION, Peroxiredoxin, bacterioferritin comigratory protein homolog (Bcp-4)
著者D'Ambrosio, K, De Simone, G.
登録日2009-05-22
公開日2010-05-26
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Exploring the catalytic mechanism of the first dimeric Bcp: functional, structural and docking analysis
To be Published
2HLS
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The crystal structure of a protein disulfide oxidoreductase from Aeropyrum pernix k1
分子名称: CHLORIDE ION, protein disulfide oxidoreductase
著者D'Ambrosio, K, De Simone, G.
登録日2006-07-10
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献A Novel Member of the Protein Disulfide Oxidoreductase Family from Aeropyrum pernix K1: Structure, Function and Electrostatics.
J.Mol.Biol., 362, 2006
4FL7
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The crystal structure of human carbonic anhydrase II in complex with N-(Hydroxy)-benzamide
分子名称: BENZHYDROXAMIC ACID, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2012-06-14
公開日2012-08-15
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Hydroxamate represents a versatile zinc binding group for the development of new carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 48, 2012
5O07
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The crystal structure of the human carbonic anhydrase II in complex with a nitroimidazole sulfamate inhibitor
分子名称: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G, Esposito, D.
登録日2017-05-16
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
2HOC
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Crystal structure of the human carbonic anhydrase II in complex with the 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide inhibitor
分子名称: 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Menchise, V, Di Fiore, A, De Simone, G.
登録日2006-07-14
公開日2006-10-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1,3,4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide to human isoform II.
Bioorg.Med.Chem.Lett., 16, 2006

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件を2024-05-15に公開中

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