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2HKK
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BU of 2hkk by Molmil
Carbonic anhydrase activators: Solution and X-ray crystallography for the interaction of andrenaline with various carbonic anhydrase isoforms
分子名称: Carbonic anhydrase 2, L-EPINEPHRINE, MERCURY (II) ION, ...
著者Temperini, C, Innocenti, A, Vullo, D, Scozzafava, A, Supuran, C.T.
登録日2006-07-05
公開日2007-05-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Carbonic anhydrase activators: L-Adrenaline plugs the active site entrance of isozyme II, activating better isoforms I, IV, VA, VII, and XIV.
Bioorg.Med.Chem.Lett., 17, 2007
2O4Z
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BU of 2o4z by Molmil
Crystal structure of the Carbonic Anhydrase II complexed with hydroxysulfamide inhibitor
分子名称: Carbonic anhydrase 2, MERCURY (II) ION, N-hydroxysulfamide, ...
著者Temperini, C, Winum, J.Y, Montero, J.L, Scozzafava, a, Supuran, c.t.
登録日2006-12-05
公開日2007-05-15
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: The X-ray crystal structure of the adduct of N-hydroxysulfamide with isozyme II explains why this new zinc binding function is effective in the design of potent inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
5EOI
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BU of 5eoi by Molmil
Crystal structure of copper bound human Carbonic anhydrase II
分子名称: CHLORIDE ION, COPPER (II) ION, Carbonic anhydrase 2, ...
著者Ferraroni, M, Scozzafava, A, Supuran, C.T.
登録日2015-11-10
公開日2016-11-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of copper bound human Carbonic anhydrase II
to be published
5E2K
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BU of 5e2k by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-(3-aminophenyl)benzenesulfonamide inhibitor
分子名称: 3'-aminobiphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T.
登録日2015-10-01
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies.
J.Med.Chem., 59, 2016
2HL4
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BU of 2hl4 by Molmil
Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative
分子名称: CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G.
登録日2006-07-06
公開日2007-05-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献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
5G03
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BU of 5g03 by Molmil
An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C
分子名称: CARBONIC ANHYDRASE 2, PSAMMAPLIN C, SULFATE ION, ...
著者Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A.
登録日2016-03-16
公開日2016-05-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
2Q1Q
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BU of 2q1q by Molmil
Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies
分子名称: Carbonic anhydrase 2, MERCURY (II) ION, SULTHIAME, ...
著者Temperini, C, Innocenti, A, Mastrolorenzo, A, Scozzafava, A, Supuran, C.T.
登録日2007-05-25
公開日2007-09-11
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Carbonic anhydrase inhibitors. Interaction of the antiepileptic drug sulthiame with twelve mammalian isoforms: Kinetic and X-ray crystallographic studies.
Bioorg.Med.Chem.Lett., 17, 2007
5FDC
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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.
分子名称: 3-[(sulfamoylamino)methyl]-1-benzothiophene, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
著者Di Fiore, A, De Simone, G, Alterio, V, Riccio, V, Winum, J.-Y, Carta, F, Supuran, C.T.
登録日2015-12-16
公開日2016-05-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献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
5G0B
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BU of 5g0b by Molmil
An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C
分子名称: CARBONIC ANHYDRASE 2, CHLORIDE ION, GLYCEROL, ...
著者Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A.
登録日2016-03-17
公開日2016-05-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
6EEA
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BU of 6eea by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-13
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EDA
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BU of 6eda by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-09
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.879 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEH
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BU of 6eeh by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-14
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.629 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEO
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BU of 6eeo by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-15
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.719 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6FAG
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BU of 6fag by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor
分子名称: 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D.
登録日2017-12-15
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
6F3B
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BU of 6f3b by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor
分子名称: 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M.
登録日2017-11-28
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
6EVR
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BU of 6evr by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor
分子名称: 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
登録日2017-11-02
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6EX1
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BU of 6ex1 by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor
分子名称: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N.
登録日2017-11-07
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
6FAF
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BU of 6faf by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor
分子名称: 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D.
登録日2017-12-15
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
6G3Q
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BU of 6g3q by Molmil
Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Ferraroni, M, Supuran, C.T, Angeli, A.
登録日2018-03-26
公開日2018-11-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases.
ACS Med Chem Lett, 9, 2018
6ECZ
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BU of 6ecz by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-08
公開日2018-11-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
3NI5
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BU of 3ni5 by Molmil
Carbonic anhydrase inhibitor: C1 family
分子名称: 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate, Carbonic anhydrase 2, MERCURY (II) ION, ...
著者Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T.
登録日2010-06-15
公開日2011-06-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Synthesis and crystallographic analysis of new sulfonamides incorporating NO-donating moieties with potent antiglaucoma action
Bioorg.Med.Chem.Lett., 21, 2011
6G3V
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BU of 6g3v by Molmil
Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine
分子名称: Carbonic anhydrase 1, GLYCEROL, ZINC ION, ...
著者Ferraroni, M, Supuran, C.T, Angeli, A.
登録日2018-03-26
公開日2018-11-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases.
ACS Med Chem Lett, 9, 2018
6EBE
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BU of 6ebe by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-06
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
3PO6
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BU of 3po6 by Molmil
Crystal structure of human carbonic anhydrase II with 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide
分子名称: (1R)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide, (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide, ACETATE ION, ...
著者Mader, P, Brynda, J, Gitto, R, Agnello, S, Ferro, S, De Luca, L, Vullo, D, Supuran, C.T, Chimirri, A.
登録日2010-11-22
公開日2011-04-06
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Structural basis for the interaction between carbonic anhydrase and 1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamides.
J.Med.Chem., 54, 2011
4RN4
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BU of 4rn4 by Molmil
Human Carbonic anhydrases II in complex with a acetazolamide derivative comprising one hydrophobic and one hydrophilic tail moiety
分子名称: 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole, Carbonic anhydrase 2, FORMIC ACID, ...
著者Ren, B, Tanpure, R, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S.
登録日2014-10-22
公開日2015-01-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Carbonic anhydrase inhibitors with dual-tail moieties to match the hydrophobic and hydrophilic halves of the carbonic anhydrase active site.
J.Med.Chem., 58, 2015

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