4V0I
 
 | | Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta | | 分子名称: | 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 | | 著者 | Robinson, D, Bertrand, T, Carry, J.C, Halley, F, Karlsson, A, Mathieu, M, Minoux, H, Perrin, M.A, Robert, B, Schio, L, Sherman, W. | | 登録日 | 2014-09-16 | | 公開日 | 2015-09-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.
J.Chem.Inf.Model., 56, 2016
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4YGL
 | | NaClO4--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | 分子名称: | Carbonic anhydrase 2, HYDROXIDE ION, PERCHLORATE ION, ... | | 著者 | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | 登録日 | 2015-02-26 | | 公開日 | 2015-03-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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7S4E
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4M9F
 | | Dengue virus NS2B-NS3 protease A125C variant at pH 8.5 | | 分子名称: | NS2B-NS3 protease | | 著者 | Yildiz, M, Ghosh, S, Bell, J.A, Sherman, W, Hardy, J.A. | | 登録日 | 2013-08-14 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus.
Acs Chem.Biol., 8, 2013
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4KAP
 | | The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand | | 分子名称: | 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Lange, H, Lockett, M.R, Breiten, B, Heroux, A, Sherman, W, Rappoport, D, Yau, P.O, Snyder, P.W, Whitesides, G.M. | | 登録日 | 2013-04-22 | | 公開日 | 2013-07-10 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | 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 | | 分子名称: | Carbonic anhydrase 2, HYDROXIDE ION, THIOCYANATE ION, ... | | 著者 | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | 登録日 | 2015-02-26 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 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 | | 分子名称: | BROMIDE ION, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | 登録日 | 2015-02-26 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | 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 | | 分子名称: | Carbonic anhydrase 2, IODIDE ION, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | 登録日 | 2015-02-26 | | 公開日 | 2015-03-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-18 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.205 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-18 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-18 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-17 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-18 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-17 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-19 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-thiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-20 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-19 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | 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 | | 分子名称: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | 登録日 | 2016-04-20 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | 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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5C0M
 | | Crystal structure of SGF29 tandem tudor domain in complex with a Carba containing peptide | | 分子名称: | Carba-containing peptide, GLYCEROL, SAGA-associated factor 29 homolog, ... | | 著者 | Dong, A, Xu, C, Tempel, W, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | 登録日 | 2015-06-12 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins.
Nat Commun, 6, 2015
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4M9I
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4M9K
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4M9T
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4M9M
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2B2X
 | | VLA1 RdeltaH I-domain complexed with a quadruple mutant of the AQC2 Fab | | 分子名称: | Antibody AQC2 Fab, Integrin alpha-1, MAGNESIUM ION | | 著者 | Clark, L.A, Boriack-Sjodin, P.A, Eldredge, J, Fitch, C, Friedman, B, Hanf, K.J, Jarpe, M, Liparoto, S.F, Li, Y, Lugovskoy, A. | | 登録日 | 2005-09-19 | | 公開日 | 2006-04-18 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Affinity enhancement of an in vivo matured therapeutic antibody using structure-based computational design
Protein Sci., 15, 2006
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3S72
 | | The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase | | 分子名称: | 1H-benzimidazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Snyder, P.W, Heroux, A, Whitesides, G.W. | | 登録日 | 2011-05-26 | | 公開日 | 2011-10-19 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase.
Proc.Natl.Acad.Sci.USA, 108, 2011
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