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3GR2
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BU of 3gr2 by Molmil
AmpC beta-lactamase in complex with Fragment-based Inhibitor
分子名称: 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one, Beta-lactamase
著者Teotico, D.T, Shoichet, B.K.
登録日2009-03-24
公開日2009-04-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
3GQZ
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BU of 3gqz by Molmil
AmpC beta-lactamase in complex with Fragment-based Inhibitor
分子名称: (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE
著者Teotico, D.T, Shoichet, B.K.
登録日2009-03-24
公開日2009-04-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
3GTC
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BU of 3gtc by Molmil
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
3GVB
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BU of 3gvb by Molmil
AmpC beta-lactamase in complex with Fragment-based Inhibitor
分子名称: (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ...
著者Teotico, D.T, Shoichet, B.K.
登録日2009-03-30
公開日2009-04-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
3HT8
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BU of 3ht8 by Molmil
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
3HTG
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BU of 3htg by Molmil
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
3HUA
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BU of 3hua by Molmil
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
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
3HTB
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BU of 3htb by Molmil
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
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
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
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
1JVJ
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BU of 1jvj by Molmil
CRYSTAL STRUCTURE OF N132A MUTANT OF TEM-1 BETA-LACTAMASE IN COMPLEX WITH A N-FORMIMIDOYL-THIENAMYCINE
分子名称: (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, BETA-LACTAMASE TEM, POTASSIUM ION
著者Wang, X, Minasov, G, Shoichet, B.K.
登録日2001-08-30
公開日2002-03-06
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Noncovalent interaction energies in covalent complexes: TEM-1 beta-lactamase and beta-lactams.
Proteins, 47, 2002
1JWZ
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BU of 1jwz by Molmil
Crystal structure of TEM-64 beta-lactamase in complex with a boronic acid inhibitor (105)
分子名称: Beta-lactamase TEM, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
著者Wang, X, Minasov, G, Shoichet, B.K.
登録日2001-09-05
公開日2002-06-05
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs.
J.Mol.Biol., 320, 2002
1JWV
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BU of 1jwv by Molmil
Crystal structure of G238A mutant of TEM-1 beta-lactamase in complex with a boronic acid inhibitor (sefb4)
分子名称: BETA-LACTAMASE TEM, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, POTASSIUM ION
著者Wang, X, Minasov, G, Shoichet, B.K.
登録日2001-09-05
公開日2002-06-05
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs.
J.Mol.Biol., 320, 2002
1JWP
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BU of 1jwp by Molmil
Structure of M182T mutant of TEM-1 beta-lactamase
分子名称: BETA-LACTAMASE TEM, PHOSPHATE ION
著者Wang, X, Minasov, G, Shoichet, B.K.
登録日2001-09-04
公開日2002-06-05
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Evolution of an antibiotic resistance enzyme constrained by stability and activity trade-offs.
J.Mol.Biol., 320, 2002
1KE0
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BU of 1ke0 by Molmil
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 4-(carboxyvin-2-yl)phenylboronic acid
分子名称: 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID, PHOSPHATE ION, beta-lactamase
著者Powers, R.A, Shoichet, B.K.
登録日2001-11-13
公開日2002-07-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-based approach for binding site identification on AmpC beta-lactamase.
J.Med.Chem., 45, 2002
1KE3
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BU of 1ke3 by Molmil
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 4,4'-biphenyldiboronic acid
分子名称: 4,4'-BIPHENYLDIBORONIC ACID, PHOSPHATE ION, beta-lactamase
著者Powers, R.A, Shoichet, B.K.
登録日2001-11-14
公開日2002-07-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-based approach for binding site identification on AmpC beta-lactamase.
J.Med.Chem., 45, 2002
1KDW
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BU of 1kdw by Molmil
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 4-carboxyphenylboronic acid
分子名称: 4-CARBOXYPHENYLBORONIC ACID, PHOSPHATE ION, beta-lactamase
著者Powers, R.A, Shoichet, B.K.
登録日2001-11-13
公開日2002-07-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Structure-based approach for binding site identification on AmpC beta-lactamase.
J.Med.Chem., 45, 2002
1KDS
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BU of 1kds by Molmil
X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with the inhibitor 3-nitrophenylboronic acid
分子名称: 3-NITROPHENYLBORONIC ACID, BETA-LACTAMASE
著者Powers, R.A, Shoichet, B.K.
登録日2001-11-13
公開日2002-07-17
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-based approach for binding site identification on AmpC beta-lactamase.
J.Med.Chem., 45, 2002

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