1OVJ
 
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 3-Fluoro-2-Methyl_Aniline | | 分子名称: | 3-FLUORO-2-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-26 | | 公開日 | 2004-04-06 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
1OVK
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with N-Allyl-Aniline | | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-26 | | 公開日 | 2004-04-06 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
2I72
 | | AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid | | 分子名称: | Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID | | 著者 | Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P. | | 登録日 | 2006-08-30 | | 公開日 | 2007-09-11 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy
J.Med.Chem., 50, 2007
|
|
2HDS
 | |
2HDU
 | |
2HDQ
 | |
1OVH
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Chloro-6-Methyl-Aniline | | 分子名称: | 2-CHLORO-6-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-26 | | 公開日 | 2004-04-06 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
1OWY
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline | | 分子名称: | 2-PROPYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-31 | | 公開日 | 2004-04-13 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
1OV5
 | | T4 Lysozyme Cavity Mutant L99a/M102Q Bound With 2-Allylphenol | | 分子名称: | 2-ALLYLPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-25 | | 公開日 | 2004-04-06 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
1OV7
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Allyl-6-Methyl-Phenol | | 分子名称: | 2-ALLYL-6-METHYL-PHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-25 | | 公開日 | 2004-04-06 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
1OWZ
 | | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 4-FluoroPhenEthyl Alcohol | | 分子名称: | 4-FLUOROPHENETHYL ALCOHOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | | 登録日 | 2003-03-31 | | 公開日 | 2004-04-13 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site
J.Mol.Biol., 337, 2004
|
|
2HDR
 | |
5A7W
 | | Crystal structure of human JMJD2A in complex with compound 35 | | 分子名称: | 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-10 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
|
|
5A7S
 | | Crystal structure of human JMJD2A in complex with compound 44 | | 分子名称: | 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
|
|
5A7N
 | | Crystal structure of human JMJD2A in complex with compound 43 | | 分子名称: | 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
|
|
5A7Q
 | | Crystal structure of human JMJD2A in complex with compound 30 | | 分子名称: | 1,2-ETHANEDIOL, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | | 著者 | Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Dixon-Clarke, S, MacKenzie, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
|
|
5A7P
 | | Crystal structure of human JMJD2A in complex with compound 36 | | 分子名称: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
|
|
8GAG
 | | Cannabinoid receptor 1-Gi complex with novel ligand | | 分子名称: | Cannabinoid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | 著者 | Tummino, T.A, Iliopoulos-Tsoutsouvas, C, Braz, J.M, O'Brien, E.S, Krishna Kumar, K, Makriyannis, M, Basbaum, A.I, Shoichet, B.K. | | 登録日 | 2023-02-22 | | 公開日 | 2024-02-28 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Cannabinoid receptor 1-Gi complex with novel ligand
To Be Published
|
|
7W6P
 | | Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a G protein biased agonist | | 分子名称: | Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | 著者 | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | | 登録日 | 2021-12-02 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-12 | | 実験手法 | ELECTRON MICROSCOPY (3.47 Å) | | 主引用文献 | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
|
|
7W7E
 | | Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist | | 分子名称: | 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine, Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Xu, J, Fink, E.A, Shoichet, B.K, Du, Y. | | 登録日 | 2021-12-04 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-12 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
|
|
5JWT
 | | T4 Lysozyme L99A/M102Q with Benzene Bound | | 分子名称: | BENZENE, Endolysin | | 著者 | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | 登録日 | 2016-05-12 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
|
|
5JWU
 | | T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-azaborine Bound | | 分子名称: | 1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | 著者 | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | 登録日 | 2016-05-12 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
|
|
5JWS
 | | T4 Lysozyme L99A with 1-Hydro-2-ethyl-1,2-azaborine Bound | | 分子名称: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | 著者 | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | 登録日 | 2016-05-12 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
|
|
5JWW
 | | T4 Lysozyme L99A/M102Q with 1-Hydro-2-ethyl-1,2-azaborine Bound | | 分子名称: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | 著者 | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | 登録日 | 2016-05-12 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
|
|
8DIC
 | |
