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
|
|
5WIV
| Structure of the sodium-bound human D4 Dopamine receptor in complex with Nemonapride | 分子名称: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | 著者 | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | 登録日 | 2017-07-20 | 公開日 | 2017-10-18 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.143 Å) | 主引用文献 | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science, 358, 2017
|
|
1PI5
| Structure of N289A mutant of AmpC in complex with SM2, carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain | 分子名称: | (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | 著者 | Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K. | 登録日 | 2003-05-29 | 公開日 | 2004-02-24 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Thermodynamic cycle analysis and inhibitor design against beta-lactamase. Biochemistry, 42, 2003
|
|
1PI4
| Structure of N289A mutant of AmpC in complex with SM3, a phenylglyclboronic acid bearing the cephalothin R1 side chain | 分子名称: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | 著者 | Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K. | 登録日 | 2003-05-29 | 公開日 | 2004-02-24 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Thermodynamic cycle analysis and inhibitor design against beta-lactamase. Biochemistry, 42, 2003
|
|
1PZO
| TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor | 分子名称: | Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE | 著者 | Horn, J.R, Shoichet, B.K. | 登録日 | 2003-07-14 | 公開日 | 2004-03-09 | 最終更新日 | 2021-10-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Allosteric inhibition through core disruption. J.Mol.Biol., 336, 2004
|
|
1PZP
| |
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
|
|
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
|
|
6CM4
| Structure of the D2 Dopamine Receptor Bound to the Atypical Antipsychotic Drug Risperidone | 分子名称: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, D(2) dopamine receptor, endolysin chimera, ... | 著者 | Wang, S, Che, T, Levit, A, Shoichet, B.K, Wacker, D, Roth, B.L. | 登録日 | 2018-03-02 | 公開日 | 2018-03-14 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.867 Å) | 主引用文献 | Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone. Nature, 555, 2018
|
|
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
|
|
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
|
|
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
|
|
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
|
|
5A7O
| Crystal structure of human JMJD2A in complex with compound 42 | 分子名称: | 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-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, Pinkas, D.M, 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 (2.15 Å) | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
|
|
5A80
| Crystal structure of human JMJD2A in complex with compound 40 | 分子名称: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-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, 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 | 2015-07-11 | 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
|
|
8DIB
| |
8DIF
| |
8DIG
| |
8DIC
| |
8DIE
| |
8DII
| |
8DIH
| Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | 分子名称: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | 著者 | Singh, I, Shoichet, B.K. | 登録日 | 2022-06-29 | 公開日 | 2023-06-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
|
|
8DID
| |