4LV1
 
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4LV3
 | | AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) boronic acid | | Descriptor: | (3,5-di-tert-butylphenyl)boronic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | London, N, Eidam, O, Shoichet, B.K. | | Deposit date: | 2013-07-25 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Covalent docking of large libraries for the discovery of chemical probes.
Nat.Chem.Biol., 10, 2014
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4I7R
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4I7J
 | | 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
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4I7T
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4I7N
 | | 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
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4I7O
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4I7M
 | | 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
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4I7K
 | | 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
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4I7P
 | | 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
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4I7Q
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4I7L
 | | 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
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4I7S
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4KZ6
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid) | | Descriptor: | (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZA
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid) | | Descriptor: | 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZ7
 | | 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) | | Descriptor: | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZ9
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol) | | Descriptor: | (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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4KZ5
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) | | Descriptor: | Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
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255L
 | | HYDROLASE | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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253L
 | | LYSOZYME | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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254L
 | | LYSOZYME | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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6OBA
 | | The beta2 adrenergic receptor bound to a negative allosteric modulator | | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ... | | Authors: | Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K. | | Deposit date: | 2019-03-20 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor.
Nat.Chem.Biol., 16, 2020
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6O1V
 | | Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | | Authors: | Zhang, Z, Liu, F, Chen, J, Levit, A, Shoichet, B. | | Deposit date: | 2019-02-21 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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6O2P
 | | Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR) | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | | Authors: | Liu, F, Zhang, Z, Chen, J, Levit, A, Shoichet, B. | | Deposit date: | 2019-02-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural identification of a hotspot on CFTR for potentiation.
Science, 364, 2019
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1TSL
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