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PDB: 268 件
3HT7
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BU of 3ht7 by Molmil
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
3HTF
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BU of 3htf by Molmil
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
3HU9
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BU of 3hu9 by Molmil
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
3I06
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BU of 3i06 by Molmil
Crystal structure of cruzain covalently bound to a purine nitrile
分子名称: 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain
著者Ferreira, R.S, Shoichet, B.K, McKerrow, J.H.
登録日2009-06-24
公開日2009-12-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
3HT6
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BU of 3ht6 by Molmil
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
3HTD
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BU of 3htd by Molmil
(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
3HU8
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BU of 3hu8 by Molmil
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
3HT9
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BU of 3ht9 by Molmil
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
3HUQ
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BU of 3huq by Molmil
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
3HUK
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BU of 3huk by Molmil
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
4I7R
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BU of 4i7r by Molmil
T4 Lysozyme L99A/M102H with 2-(pyrazolo-1-yl) ethanol bound
分子名称: 2-(1H-pyrazol-1-yl)ethanol, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
著者Merski, M, Shoichet, B.K.
登録日2012-11-30
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7T
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BU of 4i7t by Molmil
T4 Lysozyme L99A/M102H with 2-bromo-5-hydroxybenzaldehyde bound
分子名称: 2-HYDROXYETHYL DISULFIDE, 2-bromo-5-hydroxybenzaldehyde, ACETATE ION, ...
著者Merski, M, Shoichet, B.K.
登録日2012-11-30
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7O
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BU of 4i7o by Molmil
T4 Lysozyme L99A/M102H with 2-amino-5-chlorothiazole bound
分子名称: 2-HYDROXYETHYL DISULFIDE, 5-chloro-1,3-thiazol-2-amine, ACETATE ION, ...
著者Merski, M, Shoichet, B.K.
登録日2012-11-30
公開日2013-03-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4KZ6
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BU of 4kz6 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid)
分子名称: (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
登録日2013-05-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZA
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BU of 4kza by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid)
分子名称: 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
登録日2013-05-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ7
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BU of 4kz7 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid)
分子名称: (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
登録日2013-05-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ9
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BU of 4kz9 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol)
分子名称: (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
登録日2013-05-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
4KZ5
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BU of 4kz5 by Molmil
Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine)
分子名称: Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION
著者Eidam, O, Barelier, S, Fish, I, Shoichet, B.K.
登録日2013-05-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014

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件を2024-07-17に公開中

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