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PDB: 268 results
1PZO
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BU of 1pzo by Molmil
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor
Descriptor: Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
Authors:Horn, J.R, Shoichet, B.K.
Deposit date:2003-07-14
Release date:2004-03-09
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
1PZP
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BU of 1pzp by Molmil
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor
Descriptor: 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE, Beta-lactamase TEM
Authors:Horn, J.R, Shoichet, B.K.
Deposit date:2003-07-14
Release date:2004-03-09
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
1O07
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BU of 1o07 by Molmil
Crystal Structure of the complex between Q120L/Y150E mutant of AmpC and a beta-lactam inhibitor (MXG)
Descriptor: 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Beta-lactamase, POTASSIUM ION
Authors:Meroueh, S.O, Minasov, G, Lee, W, Shoichet, B.K, Mobashery, S.
Deposit date:2003-02-20
Release date:2003-08-26
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structural Aspects for Evolution of beta-Lactamases from Penicillin-Binding Proteins
J.Am.Chem.Soc., 125, 2003
1NXY
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BU of 1nxy by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (SM2)
Descriptor: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, Beta-lactamase TEM, POTASSIUM ION
Authors:Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
Deposit date:2003-02-11
Release date:2003-08-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Recognition and Resistance in TEM beta-lactamase
Biochemistry, 42, 2003
4EKR
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BU of 4ekr by Molmil
T4 Lysozyme L99A/M102H with 2-Cyanophenol Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 2-hydroxybenzonitrile, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3O
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BU of 4e3o by Molmil
Crystal structure of AmpC beta-lactamase in complex with a small chloromethyl sulfonamide boronic acid inhibitor
Descriptor: ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3I
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BU of 4e3i by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 3-carboxyl benzyl sulfonamide boronic acid inhibitor
Descriptor: 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3M
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BU of 4e3m by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 2-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKQ
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BU of 4ekq by Molmil
T4 Lysozyme L99A/M102H with 4-Nitrophenol Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3L
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BU of 4e3l by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3K
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BU of 4e3k by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl pyridine sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.4299 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3N
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BU of 4e3n by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 2-trifluoromethyl-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
Descriptor: Beta-lactamase, PHOSPHATE ION, [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
Authors:Eidam, O, Shoichet, B.K.
Deposit date:2012-03-09
Release date:2012-09-26
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKS
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BU of 4eks by Molmil
T4 Lysozyme L99A/M102H with Isoxazole Bound
Descriptor: 1,2-benzisoxazole, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E97
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BU of 4e97 by Molmil
T4 Lysozyme L99A/M102H with 2-Mercaptoethanol Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-03-20
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKP
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BU of 4ekp by Molmil
T4 Lysozyme L99A/M102H with Nitrobenzene Bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-04-09
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4I7R
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BU of 4i7r by Molmil
T4 Lysozyme L99A/M102H with 2-(pyrazolo-1-yl) ethanol bound
Descriptor: 2-(1H-pyrazol-1-yl)ethanol, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7J
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BU of 4i7j by Molmil
T4 Lysozyme L99A/M102H with benzene bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BENZENE, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.67 Å)
Cite: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
Descriptor: 2-HYDROXYETHYL DISULFIDE, 2-bromo-5-hydroxybenzaldehyde, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
Descriptor: 2-HYDROXYETHYL DISULFIDE, 5-chloro-1,3-thiazol-2-amine, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7N
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BU of 4i7n by Molmil
T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound
Descriptor: (1R)-1-phenylprop-2-yn-1-ol, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7M
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BU of 4i7m by Molmil
T4 Lysozyme L99A/M102H with 2-allylphenol bound
Descriptor: 2-ALLYLPHENOL, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7P
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BU of 4i7p by Molmil
T4 Lysozyme L99A/M102H with 4-bromoimidazole bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 4-bromo-1H-imidazole, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7K
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BU of 4i7k by Molmil
T4 Lysozyme L99A/M102H with toluene bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
4I7Q
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BU of 4i7q by Molmil
T4 Lysozyme L99A/M102H with 4-trifluoromethylimidazole bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, 5-(trifluoromethyl)-1H-imidazole, ACETATE ION, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-03-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
2RBY
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BU of 2rby by Molmil
1-methyl-5-imidazolecarboxaldehyde in complex with Cytochrome C Peroxidase W191G
Descriptor: 1-methyl-1H-imidazole-5-carbaldehyde, Cytochrome C Peroxidase, PHOSPHATE ION, ...
Authors:Graves, A.P, Boyce, S.E, Shoichet, B.K.
Deposit date:2007-09-19
Release date:2008-03-18
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
J.Mol.Biol., 377, 2008

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