2UZB
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![BU of 2uzb by Molmil](/molmil-images/mine/2uzb) | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2 | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-04-27 | Release date: | 2007-06-26 | Last modified: | 2019-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping. Bioorg.Med.Chem.Lett., 17, 2007
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4B85
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![BU of 4b85 by Molmil](/molmil-images/mine/4b85) | Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ... | Authors: | Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A. | Deposit date: | 2012-08-24 | Release date: | 2013-09-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors. J.Med.Chem., 56, 2013
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4YYT
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![BU of 4yyt by Molmil](/molmil-images/mine/4yyt) | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (5). | Descriptor: | 4-(2-hydroxyethyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-24 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.07 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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8FDJ
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![BU of 8fdj by Molmil](/molmil-images/mine/8fdj) | Wild-Type Sperm Whale Myoglobin in Complex with Nitrosobenzene | Descriptor: | Myoglobin, NITROSOBENZENE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Powell, S.M, Wang, B, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2022-12-03 | Release date: | 2023-07-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structural investigations of heme protein derivatives resulting from reactions of aryl- and alkylhydroxylamines with human hemoglobin. J.Inorg.Biochem., 246, 2023
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7OK8
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![BU of 7ok8 by Molmil](/molmil-images/mine/7ok8) | |
4ITP
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![BU of 4itp by Molmil](/molmil-images/mine/4itp) | Structure of human carbonic anhydrase II bound to a benzene sulfonamide | Descriptor: | 2-phenyl-N-(4-sulfamoylbenzyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Biswas, S, McKenna, R. | Deposit date: | 2013-01-18 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | Structural study of the location of the phenyl tail of benzene sulfonamides and the effect on human carbonic anhydrase inhibition. Bioorg.Med.Chem., 21, 2013
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6CEH
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![BU of 6ceh by Molmil](/molmil-images/mine/6ceh) | Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology | Descriptor: | 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. | Deposit date: | 2018-02-11 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology. ACS Med Chem Lett, 9, 2018
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3V5G
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![BU of 3v5g by Molmil](/molmil-images/mine/3v5g) | |
7LOC
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![BU of 7loc by Molmil](/molmil-images/mine/7loc) | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | Deposit date: | 2021-02-09 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Energy penalties enhance flexible receptor docking in a model cavity. Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOA
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![BU of 7loa by Molmil](/molmil-images/mine/7loa) | T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene | Descriptor: | 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | Deposit date: | 2021-02-09 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Energy penalties enhance flexible receptor docking in a model cavity. Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOD
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![BU of 7lod by Molmil](/molmil-images/mine/7lod) | T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene | Descriptor: | 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | Deposit date: | 2021-02-10 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Energy penalties enhance flexible receptor docking in a model cavity. Proc.Natl.Acad.Sci.USA, 118, 2021
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4RUX
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![BU of 4rux by Molmil](/molmil-images/mine/4rux) | |
6HXD
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![BU of 6hxd by Molmil](/molmil-images/mine/6hxd) | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-17 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.119 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6I3E
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![BU of 6i3e by Molmil](/molmil-images/mine/6i3e) | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-11-05 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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8HFO
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![BU of 8hfo by Molmil](/molmil-images/mine/8hfo) | Crystal Structure of Mycobacterium smegmatis MshC in Complex with Compound 7d | Descriptor: | CALCIUM ION, L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase, N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide, ... | Authors: | Pang, L, Weeks, S.D, Strelkov, S.V. | Deposit date: | 2022-11-11 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural Basis of Cysteine Ligase MshC Inhibition by Cysteinyl-Sulfonamides. Int J Mol Sci, 23, 2022
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8HFN
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![BU of 8hfn by Molmil](/molmil-images/mine/8hfn) | Crystal Structure of Mycobacterium smegmatis MshC in Complex with Compound 7b | Descriptor: | CALCIUM ION, L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase, N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide, ... | Authors: | Pang, L, Weeks, S.D, Strelkov, S.V. | Deposit date: | 2022-11-11 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural Basis of Cysteine Ligase MshC Inhibition by Cysteinyl-Sulfonamides. Int J Mol Sci, 23, 2022
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6RL9
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![BU of 6rl9 by Molmil](/molmil-images/mine/6rl9) | Human Carbonic Anhydrase II in complex with 4-Aminobenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-01 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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2BMO
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![BU of 2bmo by Molmil](/molmil-images/mine/2bmo) | The Crystal Structure of Nitrobenzene Dioxygenase | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, FE (III) ION, ... | Authors: | Friemann, R, Ivkovic-Jensen, M.M, Lessner, D.J, Yu, C, Gibson, D.T, Parales, R.E, Eklund, H, Ramaswamy, S. | Deposit date: | 2005-03-15 | Release date: | 2005-05-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural insight into the dioxygenation of nitroarene compounds: the crystal structure of nitrobenzene dioxygenase. J. Mol. Biol., 348, 2005
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6HR3
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![BU of 6hr3 by Molmil](/molmil-images/mine/6hr3) | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-09-26 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6XXT
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2BMR
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![BU of 2bmr by Molmil](/molmil-images/mine/2bmr) | The Crystal Structure of Nitrobenzene Dioxygenase in complex with 3- nitrotoluene | Descriptor: | 1,2-ETHANEDIOL, 3-NITROTOLUENE, ETHANOL, ... | Authors: | Friemann, R, Ivkovic-Jensen, M.M, Lessner, D.J, Yu, C, Gibson, D.T, Parales, R.E, Eklund, H, Ramaswamy, S. | Deposit date: | 2005-03-15 | Release date: | 2005-05-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural insight into the dioxygenation of nitroarene compounds: the crystal structure of nitrobenzene dioxygenase. J. Mol. Biol., 348, 2005
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8WUY
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![BU of 8wuy by Molmil](/molmil-images/mine/8wuy) | Crystal Structure of TR3 LBD in complex with para-positioned 3,4,5-trisubstituted benzene derivatives | Descriptor: | Nuclear receptor subfamily 4immunitygroup A member 1, ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide | Authors: | Hong, W.B, Chen, X.Q, Lin, T.W. | Deposit date: | 2023-10-21 | Release date: | 2024-01-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based design and synthesis of anti-fibrotic compounds derived from para-positioned 3,4,5-trisubstituted benzene. Bioorg.Chem., 144, 2024
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6I0W
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![BU of 6i0w by Molmil](/molmil-images/mine/6i0w) | Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | Descriptor: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6J3D
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6R6J
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![BU of 6r6j by Molmil](/molmil-images/mine/6r6j) | Crystal structure of human carbonic anhydrase isozyme II with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2019-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms. Eur.J.Med.Chem., 185, 2020
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