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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3HUA
| 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | 分子名称: | 4,5,6,7-tetrahydro-1H-indole, 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 | 2009-06-13 | 公開日 | 2009-11-03 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.4 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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3HU8
| 2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q | 分子名称: | 2-ethoxyphenol, 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 | 2009-06-13 | 公開日 | 2009-11-03 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.8 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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3HTB
| 2-propylphenol in complex with T4 lysozyme L99A/M102Q | 分子名称: | 2-propylphenol, 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 (1.81 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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3HT7
| 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | 分子名称: | 2-ethylphenol, 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 (1.7 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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3HTF
| 4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q | 分子名称: | 4-chloro-1H-pyrazole, 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 (1.85 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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3HU9
| Nitrosobenzene in complex with T4 lysozyme L99A/M102Q | 分子名称: | Lysozyme, NITROSOBENZENE, 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 | 2009-06-13 | 公開日 | 2009-11-03 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.46 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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3HT9
| 2-methoxyphenol in complex with T4 lysozyme L99A/M102Q | 分子名称: | BETA-MERCAPTOETHANOL, Guaiacol, 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 (2.02 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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3HUQ
| Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q | 分子名称: | BETA-MERCAPTOETHANOL, 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 | 2009-06-15 | 公開日 | 2009-11-03 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.45 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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3HUK
| Benzylacetate in complex with T4 lysozyme L99A/M102Q | 分子名称: | BETA-MERCAPTOETHANOL, 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 | 2009-06-14 | 公開日 | 2009-11-03 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.29 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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3HT6
| 2-methylphenol in complex with T4 lysozyme L99A/M102Q | 分子名称: | Lysozyme, PHOSPHATE ION, o-cresol | 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 (1.59 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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3HTD
| (Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q | 分子名称: | (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, 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 (1.4 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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2OTY
| 1,2-dichlorobenzene in complex with T4 Lysozyme L99A | 分子名称: | 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ... | 著者 | Graves, A.P, Shoichet, B.K. | 登録日 | 2007-02-09 | 公開日 | 2007-08-07 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Predicting absolute ligand binding free energies to a simple model site. J.Mol.Biol., 371, 2007
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2OU0
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2OTZ
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4JQJ
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinoline | 分子名称: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 登録日 | 2013-03-20 | 公開日 | 2013-07-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.6 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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4JM8
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,6-diaminopyridine | 分子名称: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 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 (1.3 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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4JMA
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-Fluorocatechol | 分子名称: | 3-FLUOROBENZENE-1,2-DIOL, Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 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 (1.6 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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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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4JM9
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 3-amino-1-methylpyridinium | 分子名称: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, Cytochrome c peroxidase, IODIDE ION, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 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 (1.41 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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4JQN
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Hydroxybenzaldehyde | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cytochrome c peroxidase, P-HYDROXYBENZALDEHYDE, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 登録日 | 2013-03-20 | 公開日 | 2013-07-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.36 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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4JPU
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with Benzamidine | 分子名称: | BENZAMIDINE, Cytochrome c peroxidase, PHOSPHATE ION, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 登録日 | 2013-03-19 | 公開日 | 2013-07-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.41 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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4JQM
| Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 4-Aminoquinazoline | 分子名称: | Cytochrome c peroxidase, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Boyce, S.E, Fischer, M, Fish, I. | 登録日 | 2013-03-20 | 公開日 | 2013-07-31 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.41 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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4JMW
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