Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 57 results
7ZW9
DownloadVisualize
BU of 7zw9 by Molmil
Crystal structure of a gamma-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei
Descriptor: BETA-MERCAPTOETHANOL, Bacterial transferase hexapeptide family protein, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2022-05-19
Release date:2022-09-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Biochemical, structural, and computational studies of a gamma-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei.
Comput Struct Biotechnol J, 20, 2022
7NTB
DownloadVisualize
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
7NC4
DownloadVisualize
BU of 7nc4 by Molmil
Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
Descriptor: 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2021-01-28
Release date:2021-07-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII.
Bioorg.Med.Chem., 44, 2021
3T5U
DownloadVisualize
BU of 3t5u by Molmil
Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide
Descriptor: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ...
Authors:Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G.
Deposit date:2011-07-28
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Chem.Commun.(Camb.), 47, 2011
3T5Z
DownloadVisualize
BU of 3t5z by Molmil
Crystal structure of the human carbonic anhydrase II in complex with N-methoxy-benzenesulfonamide
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-methoxybenzenesulfonamide, ...
Authors:Di Fiore, A, Maresca, A, Alterio, V, Supuran, C.T, De Simone, G.
Deposit date:2011-07-28
Release date:2012-06-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Chem.Commun.(Camb.), 47, 2011
4YVY
DownloadVisualize
BU of 4yvy by Molmil
Crystal structure of human carbonic anhydrase II in complex with hydroxylamine-O-sulfonamide, a molecule incorporating two zinc-binding groups.
Descriptor: Carbonic anhydrase 2, ZINC ION, amino(aminooxy)sulfane dioxide
Authors:Di Fiore, A, De Simone, G.
Deposit date:2015-03-20
Release date:2016-03-30
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:A VERSATILE ZINC-BINDING GROUP FOR CARBONIC ANHYDRASE INHIBITORS
To Be Published
4FL7
DownloadVisualize
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
3MNU
DownloadVisualize
BU of 3mnu by Molmil
Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron containing aromatic sulfamide with mammalian isoforms I-XV
Descriptor: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2010-04-22
Release date:2010-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV.
Bioorg.Med.Chem.Lett., 20, 2010
4G7A
DownloadVisualize
BU of 4g7a by Molmil
The crystal structure of an alpha Carbonic Anhydrase from the extremophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonate dehydratase, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2012-07-20
Release date:2013-05-29
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray structure of the first `extremo-{alpha}-carbonic anhydrase', a dimeric enzyme from the thermophilic bacterium Sulfurihydrogenibium yellowstonense YO3AOP1.
Acta Crystallogr.,Sect.D, 69, 2013
5FDC
DownloadVisualize
BU of 5fdc by Molmil
Crystal structure of Human Carbonic Anhydrase II in complex with the anticonvulsant sulfamide JNJ-26990990 and its S,S-dioxide analog.
Descriptor: 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 (1.75 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
5FDI
DownloadVisualize
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
3ML5
DownloadVisualize
BU of 3ml5 by Molmil
Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION
Authors:Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G.
Deposit date:2010-04-16
Release date:2011-03-02
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide
Bioorg.Med.Chem.Lett., 20, 2010
6Y04
DownloadVisualize
BU of 6y04 by Molmil
Crystal structure of beta-carbonic anhydrase isoform I (TvaCA1) from the Trichomonas vaginalis protozoan.
Descriptor: Carbonic anhydrase, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2020-02-06
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Biochemical and structural characterisation of a protozoan beta-carbonic anhydrase fromTrichomonas vaginalis.
J Enzyme Inhib Med Chem, 35, 2020
6XXT
DownloadVisualize
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
6RW1
DownloadVisualize
BU of 6rw1 by Molmil
Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)-
Descriptor: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2019-06-03
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
6RVF
DownloadVisualize
BU of 6rvf by Molmil
Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-phenyl
Descriptor: 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2019-05-31
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
6RVL
DownloadVisualize
BU of 6rvl by Molmil
Crystal structure of hCA II with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-?N'-phenyl-
Descriptor: 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2019-05-31
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
6RVK
DownloadVisualize
BU of 6rvk by Molmil
Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)-
Descriptor: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2019-05-31
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34, 2019
3C7P
DownloadVisualize
BU of 3c7p by Molmil
Crystal structure of human carbonic anhydrase II in complex with STX237
Descriptor: (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2008-02-08
Release date:2009-01-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography
Mol.Cancer Ther., 7, 2008
6ZR8
DownloadVisualize
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
5N0D
DownloadVisualize
BU of 5n0d by Molmil
Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
Descriptor: (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2017-02-02
Release date:2017-05-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N0E
DownloadVisualize
BU of 5n0e by Molmil
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
Descriptor: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Di Fiore, A, De Simone, G.
Deposit date:2017-02-02
Release date:2017-05-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
2HL4
DownloadVisualize
BU of 2hl4 by Molmil
Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative
Descriptor: CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G.
Deposit date:2006-07-06
Release date:2007-05-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties
Bioorg.Med.Chem.Lett., 17, 2007
3BET
DownloadVisualize
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
2AW1
DownloadVisualize
BU of 2aw1 by Molmil
Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib
Descriptor: 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ...
Authors:Di Fiore, A, Pedone, C, D'Ambrosio, K, Scozzafava, A, De Simone, G, Supuran, C.T.
Deposit date:2005-08-31
Release date:2006-07-04
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II
Bioorg.Med.Chem.Lett., 16, 2006

 

123>

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon