4V0I
 
 | | Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W. | | Deposit date: | 2014-09-16 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J.Chem.Inf.Model., 56, 2016
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7S4E
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4KAP
 | | The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand | | Descriptor: | 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Lange, H, Lockett, M.R, Breiten, B, Heroux, A, Sherman, W, Rappoport, D, Yau, P.O, Snyder, P.W, Whitesides, G.M. | | Deposit date: | 2013-04-22 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4YGK
 | | NaSCN--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | Carbonic anhydrase 2, HYDROXIDE ION, THIOCYANATE ION, ... | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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4YGJ
 | | NaBr--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | BROMIDE ION, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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4YGN
 | | NaI--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | Carbonic anhydrase 2, IODIDE ION, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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4YGL
 | | NaClO4--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | Carbonic anhydrase 2, HYDROXIDE ION, PERCHLORATE ION, ... | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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5JES
 | | Human carbonic anhydrase II (V121T) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-18 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.205 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JEG
 | | Human carbonic anhydrase II (V121I) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-18 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JEP
 | | Human carbonic anhydrase II (T199S) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-18 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JG3
 | | Human carbonic anhydrase II (121T/N67Q) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-19 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JGS
 | | Human carbonic anhydrase II (F131Y/L198A) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-20 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JDV
 | | Human carbonic anhydrase II (F131W) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JEH
 | | Human carbonic anhydrase II (L198A) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-18 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JE7
 | | Human carbonic anhydrase II (F131Y) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JG5
 | | Human carbonic anhydrase II (V121T/F131Y) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-19 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5JGT
 | | Human carbonic anhydrase II (F131Y/L198A) complexed with 1,3-thiazole-2-sulfonamide | | Descriptor: | 1,3-thiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-20 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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4M9F
 | | Dengue virus NS2B-NS3 protease A125C variant at pH 8.5 | | Descriptor: | NS2B-NS3 protease | | Authors: | Yildiz, M, Ghosh, S, Bell, J.A, Sherman, W, Hardy, J.A. | | Deposit date: | 2013-08-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
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