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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
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: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
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
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
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
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:2023-09-13
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
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
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
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
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
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
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
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
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
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
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
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
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
4I7L
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BU of 4i7l by Molmil
T4 Lysozyme L99A/M102H with phenol bound
Descriptor: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
Authors:Merski, M, Shoichet, B.K.
Deposit date:2012-11-30
Release date:2013-04-03
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
4OKP
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BU of 4okp by Molmil
Crystal structure of AmpC beta-lactamase in complex with the product form of 7-amino-desacetoxycephalosporanic acid
Descriptor: (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION
Authors:Barelier, S.B, Shoichet, B.K.
Deposit date:2014-01-22
Release date:2014-05-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Substrate deconstruction and the nonadditivity of enzyme recognition.
J.Am.Chem.Soc., 136, 2014
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
Descriptor: 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID, PHOSPHATE ION, beta-lactamase
Authors:Powers, R.A, Shoichet, B.K.
Deposit date:2001-11-13
Release date:2002-07-17
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based approach for binding site identification on AmpC beta-lactamase.
J.Med.Chem., 45, 2002
1KVM
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BU of 1kvm by Molmil
X-ray Crystal Structure of AmpC WT beta-Lactamase in Complex with Covalently Bound Cephalothin
Descriptor: 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, PHOSPHATE ION, beta-lactamase
Authors:Beadle, B.M, Trehan, I, Focia, P.J, Shoichet, B.K.
Deposit date:2002-01-27
Release date:2002-03-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural milestones in the reaction pathway of an amide hydrolase: substrate, acyl, and product complexes of cephalothin with AmpC beta-lactamase.
Structure, 10, 2002
1KE4
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BU of 1ke4 by Molmil
X-ray crystal structure of AmpC beta-lactamase from E. coli
Descriptor: PHOSPHATE ION, beta-lactamase
Authors:Powers, R.A, Shoichet, B.K.
Deposit date:2001-11-14
Release date:2002-07-17
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Structure-based approach for binding site identification on AmpC beta-lactamase.
J.Med.Chem., 45, 2002

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