5WIU
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![BU of 5wiu by Molmil](/molmil-images/mine/5wiu) | Structure of the 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 (1.962 Å) | 主引用文献 | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science, 358, 2017
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5WIV
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![BU of 5wiv by Molmil](/molmil-images/mine/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
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6U09
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6U06
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1C3B
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![BU of 1c3b by Molmil](/molmil-images/mine/1c3b) | AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR, BENZO(B)THIOPHENE-2-BORONIC ACID (BZB) | 分子名称: | BENZO[B]THIOPHENE-2-BORONIC ACID, CEPHALOSPORINASE | 著者 | Powers, R.A, Blazquez, J, Weston, G.S, Morosini, M.I, Baquero, F, Shoichet, B.K. | 登録日 | 1999-07-27 | 公開日 | 1999-11-24 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | The complexed structure and antimicrobial activity of a non-beta-lactam inhibitor of AmpC beta-lactamase. Protein Sci., 8, 1999
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3BLS
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![BU of 3bls by Molmil](/molmil-images/mine/3bls) | AMPC BETA-LACTAMASE FROM ESCHERICHIA COLI | 分子名称: | AMPC BETA-LACTAMASE, M-AMINOPHENYLBORONIC ACID | 著者 | Usher, K.C, Shoichet, B.K, Remington, S.J. | 登録日 | 1998-06-04 | 公開日 | 1998-08-12 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Three-dimensional structure of AmpC beta-lactamase from Escherichia coli bound to a transition-state analogue: possible implications for the oxyanion hypothesis and for inhibitor design. Biochemistry, 37, 1998
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3CMZ
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![BU of 3cmz by Molmil](/molmil-images/mine/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 | 2023-08-30 | 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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7W6P
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![BU of 7w6p by Molmil](/molmil-images/mine/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
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![BU of 7w7e by Molmil](/molmil-images/mine/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
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1OVJ
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![BU of 1ovj by Molmil](/molmil-images/mine/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
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1OVK
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![BU of 1ovk by Molmil](/molmil-images/mine/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
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1OV7
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![BU of 1ov7 by Molmil](/molmil-images/mine/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
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1OV5
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![BU of 1ov5 by Molmil](/molmil-images/mine/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
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1OWZ
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![BU of 1owz by Molmil](/molmil-images/mine/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
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1XEP
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![BU of 1xep by Molmil](/molmil-images/mine/1xep) | Catechol in complex with T4 lysozyme L99A/M102Q | 分子名称: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | 著者 | Graves, A.P, Brenk, R, Shoichet, B.K. | 登録日 | 2004-09-10 | 公開日 | 2005-05-31 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Decoys for docking. J.Med.Chem., 48, 2005
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1XGJ
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![BU of 1xgj by Molmil](/molmil-images/mine/1xgj) | AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid | 分子名称: | 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | 著者 | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | 登録日 | 2004-09-17 | 公開日 | 2005-05-03 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J.Am.Chem.Soc., 127, 2005
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1OVH
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![BU of 1ovh by Molmil](/molmil-images/mine/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
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1OWY
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![BU of 1owy by Molmil](/molmil-images/mine/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
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1XGI
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![BU of 1xgi by Molmil](/molmil-images/mine/1xgi) | AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid | 分子名称: | 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | 著者 | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | 登録日 | 2004-09-17 | 公開日 | 2005-05-03 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J.Am.Chem.Soc., 127, 2005
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9C6P
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9C83
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![BU of 9c83 by Molmil](/molmil-images/mine/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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9C81
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![BU of 9c81 by Molmil](/molmil-images/mine/9c81) | X-ray crystal structure of AmpC beta-lactamase with inhibitor | 分子名称: | (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid, AmpC Beta-lactamase | 著者 | Liu, F, Shoichet, B.K, Bassim, V. | 登録日 | 2024-06-11 | 公開日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.7 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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9C8J
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5JWV
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![BU of 5jwv by Molmil](/molmil-images/mine/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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