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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2UVM
 | | Structure of PKBalpha PH domain in complex with a novel inositol headgroup surrogate, benzene 1,2,3,4-tetrakisphosphate | | Descriptor: | BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)], RAC-ALPHA SERINE/THREONINE-PROTEIN KINASE, SODIUM ION | | Authors: | Komander, D, Mills, S.J, Trusselle, M.N, Safrany, S.T, van Aalten, D.M.F, Potter, B.V.L. | | Deposit date: | 2007-03-12 | | Release date: | 2007-04-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Novel Inositol Phospholipid Headgroup Surrogate Crystallised in the Pleckstrin Homology Domain of Protein Kinase Balpha.
Acs Chem.Biol., 2, 2007
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1SWI
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6RG5
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2DJF
 | | Crystal Structure of human dipeptidyl peptidase I (Cathepsin C) in complex with the inhibitor Gly-Phe-CHN2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Molgaard, A, Arnau, J, Lauritzen, C, Larsen, S, Petersen, G, Pedersen, J. | | Deposit date: | 2006-04-02 | | Release date: | 2006-11-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of human dipeptidyl peptidase I (cathepsin C) in complex with the inhibitor Gly-Phe-CHN2
Biochem.J., 401, 2007
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8OGF
 | | Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide | | Descriptor: | 4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2023-03-20 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.321 Å) | | Cite: | Human Carbonic Anhydrase II in complex with 4-(((1-(3-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)propyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzenesulfonamide
To Be Published
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2H9Y
 | | Crystal structure of mouse acetylcholinesterase complexed with m-(N,N,N-trimethylammonio)trifluoroacetophenone | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, HEXAETHYLENE GLYCOL, ... | | Authors: | Bourne, Y, Radic, Z, Sulzenbacher, G, Kim, E, Taylor, P, Marchot, P. | | Deposit date: | 2006-06-12 | | Release date: | 2006-07-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding
J.Biol.Chem., 281, 2006
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5JWT
 | | T4 Lysozyme L99A/M102Q with Benzene Bound | | Descriptor: | BENZENE, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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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: | 2024-10-09 | | 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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5TTO
 | | X-ray crystal structure of PPARgamma in complex with SR1643 | | Descriptor: | 4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide, Peroxisome proliferator-activated receptor gamma | | Authors: | Bruning, J.B, Frkic, R.L, Griffin, P, Kamenecka, T, Abell, A. | | Deposit date: | 2016-11-04 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Structure-Activity Relationship of 2,4-Dichloro-N-(3,5-dichloro-4-(quinolin-3-yloxy)phenyl)benzenesulfonamide (INT131) Analogs for PPAR gamma-Targeted Antidiabetics.
J. Med. Chem., 60, 2017
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8R2K
 | | Human Carbonic Anhydrase II in complex with 4-((2-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-yl)amino)benzenesulfonamide | | Descriptor: | 4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2023-11-06 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Human Carbonic Anhydrase II in complex with 4-((2-oxo-5-(3,4,5-trimethoxyphenyl)-2,5-dihydrofuran-3-yl)amino)benzenesulfonamide
To Be Published
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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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3OSA
 | | Estrogen Receptor | | Descriptor: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2010-09-08 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.296 Å) | | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity.
Nat.Chem.Biol., 6, 2010
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4IW6
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 7b | | Descriptor: | 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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4IU7
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 2b | | Descriptor: | 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-20 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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4IV4
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 5b | | Descriptor: | 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-22 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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4IVW
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Constrained WAY-derivative, 6b | | Descriptor: | 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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3OS9
 | | Estrogen Receptor | | Descriptor: | 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor | | Authors: | Bruning, J, Parent, A.A, Gil, G, Zhao, M, Nowak, J, Pace, M.C, Smith, C.L, Afonine, P.V, Adams, P.D, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2010-09-08 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Coupling of receptor conformation and ligand orientation determine graded activity.
Nat.Chem.Biol., 6, 2010
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4IV2
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 5a | | Descriptor: | 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-22 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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4IW8
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 9a | | Descriptor: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.0375 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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4IVY
 | | Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 7a | | Descriptor: | 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Parent, A.A, Cavett, V, Nowak, J, Hughes, T.S, Kojetin, D.J, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2013-01-23 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ligand binding dynamics rewire cellular signaling via Estrogen Receptor-alpha
Nat.Chem.Biol., 9, 2013
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2FHY
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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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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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