5U5V
 
 | | CcP gateless cavity | | 分子名称: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.222 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U61
 | | CcP gateless cavity | | 分子名称: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.222 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4KZ3
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 44 (5-chloro-3-sulfamoylthiophene-2-carboxylic acid) | | 分子名称: | 5-chloro-3-sulfamoylthiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | 登録日 | 2013-05-29 | | 公開日 | 2014-05-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZB
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 50 (N-(methylsulfonyl)-N-phenyl-alanine) | | 分子名称: | Beta-lactamase, N-(methylsulfonyl)-N-phenyl-D-alanine, N-(methylsulfonyl)-N-phenyl-L-alanine | | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | 登録日 | 2013-05-29 | | 公開日 | 2014-05-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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5U5U
 | | CcP gateless cavity | | 分子名称: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Y
 | | CcP gateless cavity | | 分子名称: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U60
 | | CcP gateless cavity | | 分子名称: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG2
 | | CcP gateless cavity | | 分子名称: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Stein, R.M, Fischer, M, Shoichet, B.K. | | 登録日 | 2017-01-06 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5X
 | | CcP gateless cavity | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5W
 | | CcP gateless cavity | | 分子名称: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4LV0
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4KZ4
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) | | 分子名称: | 2-[(propylsulfonyl)amino]benzoic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | 登録日 | 2013-05-29 | | 公開日 | 2014-05-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZ8
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) | | 分子名称: | 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, Beta-lactamase, PHOSPHATE ION | | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | 登録日 | 2013-05-29 | | 公開日 | 2014-05-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.282 Å) | | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4LV2
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4LV1
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4KZ5
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) | | 分子名称: | Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION | | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | 登録日 | 2013-05-29 | | 公開日 | 2014-05-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4OKP
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5TVN
 | | Crystal structure of the LSD-bound 5-HT2B receptor | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL, ... | | 著者 | Wacker, D, Wang, S, McCorvy, J.D, Betz, R.M, Venkatakrishnan, A.J, Levit, A, Lansu, K, Schools, Z.L, Che, T, Nichols, D.E, Shoichet, B.K, Dror, R.O, Roth, B.L. | | 登録日 | 2016-11-09 | | 公開日 | 2017-02-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal Structure of an LSD-Bound Human Serotonin Receptor.
Cell, 168, 2017
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255L
 | | HYDROLASE | | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | 著者 | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | 登録日 | 1997-11-10 | | 公開日 | 1998-01-28 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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254L
 | | LYSOZYME | | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | 著者 | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | 登録日 | 1997-11-10 | | 公開日 | 1998-01-28 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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253L
 | | LYSOZYME | | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | 著者 | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | 登録日 | 1997-11-10 | | 公開日 | 1998-01-28 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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6OBA
 | | The beta2 adrenergic receptor bound to a negative allosteric modulator | | 分子名称: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ... | | 著者 | Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K. | | 登録日 | 2019-03-20 | | 公開日 | 2020-03-25 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor.
Nat.Chem.Biol., 16, 2020
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6O2P
 | | Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR) | | 分子名称: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | | 著者 | Liu, F, Zhang, Z, Chen, J, Levit, A, Shoichet, B. | | 登録日 | 2019-02-24 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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6O1V
 | | Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 | | 分子名称: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | | 著者 | Zhang, Z, Liu, F, Chen, J, Levit, A, Shoichet, B. | | 登録日 | 2019-02-21 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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4XV5
 | | CcP gateless cavity | | 分子名称: | BENZIMIDAZOLE, Cytochrome c peroxidase, mitochondrial, ... | | 著者 | Fischer, M, Fraser, J.S. | | 登録日 | 2015-01-26 | | 公開日 | 2015-02-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Chembiochem, 16, 2015
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