7LX9
 
 | | T4 lysozyme mutant L99A | | 分子名称: | (but-3-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | 著者 | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | 登録日 | 2021-03-03 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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2AS6
 | | cytochrome c peroxidase in complex with cyclopentylamine | | 分子名称: | CYCLOPENTANAMINE, 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 (1.45 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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7LOJ
 | | T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(3-phenylpropyl)aniline, Lysozyme | | 著者 | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | 登録日 | 2021-02-10 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOD
 | | T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene | | 分子名称: | 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | 著者 | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | 登録日 | 2021-02-10 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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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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2AS1
 | | cytochrome c peroxidase in complex with thiopheneamidine | | 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 | 2005-08-22 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUT
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-4-picoline | | 分子名称: | 4-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUN
 | | Cytochrome c peroxidase (CCP) in complex with 2,4-diaminopyrimidine | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE-2,4-DIAMINE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUP
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-5-picoline | | 分子名称: | 5-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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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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2EUU
 | | Cytochrome c peroxidase (CCP) in complex with 1H-imidazol-2-ylmethanol | | 分子名称: | 1H-IMIDAZOL-2-YLMETHANOL, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 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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2EUQ
 | | Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine | | 分子名称: | 1-THIEN-3-YLMETHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 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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2EUR
 | | Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, PYRIDIN-4-YLMETHANOL, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2FFY
 | | AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3 | | 分子名称: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | 著者 | Chen, Y, Minasov, G, Roth, T.A, Prati, F, Shoichet, B.K. | | 登録日 | 2005-12-20 | | 公開日 | 2006-03-28 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | The deacylation mechanism of AmpC beta-lactamase at ultrahigh resolution
J.Am.Chem.Soc., 128, 2006
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2EUO
 | | Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine | | 分子名称: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 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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2EUS
 | | Cytochrome c peroxidase (CCP) in complex with benzylamine | | 分子名称: | BENZYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | 著者 | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | 登録日 | 2005-10-29 | | 公開日 | 2006-04-11 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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4JM5
 | | Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2-Amino-5-methylthiazole | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-AMINO-5-METHYLTHIAZOLE, Cytochrome c peroxidase, ... | | 著者 | Boyce, S.E, Fischer, M, Fish, I, Shoichet, B.K. | | 登録日 | 2013-03-13 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Blind prediction of charged ligand binding affinities in a model binding site.
J.Mol.Biol., 425, 2013
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4OKP
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3GV9
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3GRJ
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3GQZ
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3GTC
 | | AmpC beta-lactamase in complex with Fragment-based Inhibitor | | 分子名称: | (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid, Beta-lactamase, PHOSPHATE ION | | 著者 | Teotico, D.T, Shoichet, B.K. | | 登録日 | 2009-03-27 | | 公開日 | 2009-04-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
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3HT8
 | | 5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q | | 分子名称: | 5-chloro-2-methylphenol, Lysozyme, PHOSPHATE ION | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-11 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTG
 | | 2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q | | 分子名称: | (2S)-2-ethoxy-3,4-dihydro-2H-pyran, BETA-MERCAPTOETHANOL, Lysozyme, ... | | 著者 | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | 登録日 | 2009-06-11 | | 公開日 | 2009-11-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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