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
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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 | 2024-10-09 | | 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
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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 | 2024-10-23 | | 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
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2AQD
 | | cytochrome c peroxidase (CCP) in complex with 2,5-diaminopyridine | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-17 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS2
 | | cytochrome c peroxidase in complex with 2-iminopiperidine | | 分子名称: | Cytochrome c peroxidase, mitochondrial, PIPERIDIN-2-IMINE, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2AS4
 | | cytochrome c peroxidase in complex with 3-fluorocatechol | | 分子名称: | 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, mitochondrial, ... | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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8DIC
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8DIB
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8DIF
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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
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8DIG
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8DII
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8DIE
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7TXT
 | | Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl | | 分子名称: | 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine, 15B8 Fab heavy chain, 15B8 Fab light chain, ... | | 著者 | Singh, I, Seth, A, Billesboelle, C.B, Braz, J, Rodriguiz, R.M, Roy, K, Bekele, B, Craik, V, Huang, X.P, Boytsov, D, Lak, P, O'Donnell, H, Sandtner, W, Roth, B.L, Basbaum, A.I, Wetsel, W.C, Manglik, A, Shoichet, B.K, Rudnick, G. | | 登録日 | 2022-02-09 | | 公開日 | 2023-03-15 | | 最終更新日 | 2024-03-27 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structure-based discovery of conformationally selective inhibitors of the serotonin transporter.
Cell, 186, 2023
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5JWV
 | | T4 Lysozyme L99A/M102Q with Ethylbenzene Bound | | 分子名称: | Endolysin, PHENYLETHANE | | 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 (1.3 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
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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
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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
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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
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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
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3FKW
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3CMZ
 | | TEM-1 Class-A beta-lactamase L201P mutant apo structure | | 分子名称: | Beta-lactamase TEM, PHOSPHATE ION | | 著者 | Marciano, D.C, Wang, X, Wang, J, Chen, Y, Thomas, V.L, Shoichet, B.K, Palzkill, T. | | 登録日 | 2008-03-24 | | 公開日 | 2008-11-25 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase
J.Mol.Biol., 384, 2008
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3FKV
 | | AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb) | | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | 著者 | Chen, Y, McReynolds, A, Shoichet, B.K. | | 登録日 | 2008-12-17 | | 公開日 | 2009-03-24 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.847 Å) | | 主引用文献 | Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Protein Sci., 18, 2009
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3G34
 | | CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) | | 分子名称: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | 著者 | Chen, Y, Shoichet, B.K. | | 登録日 | 2009-02-01 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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9C83
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | 分子名称: | AmpC Beta-lactamase, N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide | | 著者 | Liu, F, Shoichet, B.K. | | 登録日 | 2024-06-11 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
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9C84
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