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PDB: 115 results
4QY3
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BU of 4qy3 by Molmil
THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH AN ORTHO-SUBSTITUTED BENZOIC ACID
Descriptor: 2-[(S)-benzylsulfinyl]benzoic acid, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2014-07-23
Release date:2014-12-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Out of the active site binding pocket for carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 51, 2014
3D0N
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BU of 3d0n by Molmil
Crystal structure of human carbonic anhydrase XIII
Descriptor: ACETATE ION, Carbonic anhydrase 13, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2008-05-02
Release date:2008-07-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide.
Proteins, 74, 2008
3CZV
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BU of 3czv by Molmil
Crystal structure of the human carbonic anhydrase XIII in complex with acetazolamide
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 13, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2008-04-30
Release date:2008-07-29
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of human carbonic anhydrase XIII and its complex with the inhibitor acetazolamide.
Proteins, 74, 2008
8Q3U
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BU of 8q3u by Molmil
Crystal structure of a fentanyl derivative in complex with human CA VII
Descriptor: Carbonic anhydrase 7, GLYCEROL, ZINC ION, ...
Authors:Alterio, V, Di Fiore, A, De Simone, G.
Deposit date:2023-08-04
Release date:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite: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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BU of 6zr8 by Molmil
The crystal structure of 2-(4-Benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II
Descriptor: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G, D'Ambrosio, K.
Deposit date:2020-07-11
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.79 Å)
Cite: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
Descriptor: 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 7, ZINC ION
Authors:D'Ambrosio, K, De Simone, G, Di Fiore, A.
Deposit date:2020-07-11
Release date:2021-06-16
Method:X-RAY DIFFRACTION (2.05 Å)
Cite: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
Descriptor: CITRIC ACID, GLYCEROL, Peroxiredoxin, ...
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2008-07-11
Release date:2009-04-14
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite: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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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
7BEZ
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BU of 7bez by Molmil
Zinc bound domain 3 of carbonic anhydrase from marine diatom Thalassiosira weissflogii
Descriptor: Cadmium-specific carbonic anhydrase, ZINC ION
Authors:Alterio, V, De Simone, G.
Deposit date:2021-01-06
Release date:2021-07-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.981 Å)
Cite: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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BU of 7bf0 by Molmil
Zn-bound domain 3 of CDCA1 in complex with carbon dioxide
Descriptor: CARBON DIOXIDE, CHLORIDE ION, Cadmium-specific carbonic anhydrase, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2020-12-30
Release date:2021-07-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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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BU of 3hjp by Molmil
The crystal structure of Bcp4 from Sulfolobus Solfataricus
Descriptor: CHLORIDE ION, Peroxiredoxin, bacterioferritin comigratory protein homolog (Bcp-4)
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2009-05-22
Release date:2010-05-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Exploring the catalytic mechanism of the first dimeric Bcp: functional, structural and docking analysis
To be Published
2HLS
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BU of 2hls by Molmil
The crystal structure of a protein disulfide oxidoreductase from Aeropyrum pernix k1
Descriptor: CHLORIDE ION, protein disulfide oxidoreductase
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2006-07-10
Release date:2006-10-03
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.93 Å)
Cite: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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BU of 4fl7 by Molmil
The crystal structure of human carbonic anhydrase II in complex with N-(Hydroxy)-benzamide
Descriptor: BENZHYDROXAMIC ACID, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2012-06-14
Release date:2012-08-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite: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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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
2HOC
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BU of 2hoc by Molmil
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
Descriptor: 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Menchise, V, Di Fiore, A, De Simone, G.
Deposit date:2006-07-14
Release date:2006-10-10
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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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