4YXI
 
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2). | | Descriptor: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4YXU
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4). | | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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7AZV
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4YXO
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3). | | Descriptor: | 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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6RIG
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2L85
 | | Solution NMR structures of CBP bromodomain with small molecule of HBS | | Descriptor: | 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid, CREB-binding protein | | Authors: | Borah, J.C, Mujtaba, S, Karakikes, I, Zeng, L, Muller, M, Patel, J, Moshkina, N, Morohashi, K, Zhang, W, Gerona-Navarro, G, Hajjar, R.J, Zhou, M. | | Deposit date: | 2011-01-04 | | Release date: | 2011-01-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A Small Molecule Binding to the Coactivator CREB-Binding Protein Blocks Apoptosis in Cardiomyocytes.
Chem.Biol., 18, 2011
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5KRF
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Dynamic WAY derivative, 1a | | Descriptor: | 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol, Estrogen receptor, KHKILHRLLQDSSS Peptide | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-07-07 | | Release date: | 2017-02-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.193 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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6EEH
 | | 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. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-14 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | 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
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4HT0
 | | Crystal structure of human carbonic anhydrase isozyme II with the inhibitor. | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-10-31 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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4HT2
 | | Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-10-31 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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6ECZ
 | | 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. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 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
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5J75
 | | Fluorogen Activating Protein AM2.2 in complex with ML342 | | Descriptor: | N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide, PHOSPHATE ION, scFv AM2.2 | | Authors: | Stanfield, R.L, Wilson, I.A, Wu, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair.
J Biomol Screen, 21, 2016
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223L
 | | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | | Descriptor: | BENZENE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | | Deposit date: | 1997-06-25 | | Release date: | 1998-03-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions.
J.Mol.Biol., 277, 1998
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227L
 | | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | | Descriptor: | BENZENE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | | Deposit date: | 1997-06-25 | | Release date: | 1998-03-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions.
J.Mol.Biol., 277, 1998
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3M98
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4HU1
 | | Crystal structure of human carbonic anhydrase isozyme XIII with the inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 13, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2012-11-02 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.
Bioorg.Med.Chem., 21, 2013
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4LOY
 | | Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide, Hirudin variant-2, ... | | Authors: | Stehlin-Gaon, C, Bocskei, Z. | | Deposit date: | 2013-07-14 | | Release date: | 2014-06-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]amide (SAR107375), a selective and potent orally active dual thrombin and factor Xa inhibitor.
J.Med.Chem., 56, 2013
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5MSA
 | | Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, CITRIC ACID, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-01-02 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of human carbonic anhydrase
isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
To be published
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220L
 | | GENERATING LIGAND BINDING SITES IN T4 LYSOZYME USING DEFICIENCY-CREATING SUBSTITUTIONS | | Descriptor: | BENZENE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Baldwin, E.P, Baase, W.A, Zhang, X.-J, Feher, V, Matthews, B.W. | | Deposit date: | 1997-06-25 | | Release date: | 1998-03-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Generation of ligand binding sites in T4 lysozyme by deficiency-creating substitutions.
J.Mol.Biol., 277, 1998
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4PPP
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol | | Descriptor: | 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W. | | Deposit date: | 2014-02-27 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.686 Å) | | Cite: | Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Elife, 3, 2014
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6SBM
 | | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentoxybenzenesulfonamide, CITRATE ANION, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-07-21 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide
To Be Published
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6SG6
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5LLN
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, CITRIC ACID, Carbonic anhydrase 13, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2016-07-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
To be published
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2L84
 | | Solution NMR structures of CBP bromodomain with small molecule j28 | | Descriptor: | 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid, CREB-binding protein | | Authors: | Borah, J.C, Mujtaba, S, Karakikes, I, Zeng, L, Muller, M, Patel, J, Moshkina, N, Morohashi, K, Zhang, W, Gerona-Navarro, G, Hajjar, R.J, Zhou, M. | | Deposit date: | 2011-01-03 | | Release date: | 2011-01-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A Small Molecule Binding to the Coactivator CREB-Binding Protein Blocks Apoptosis in Cardiomyocytes.
Chem.Biol., 18, 2011
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6RG5
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