4OKP
 
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5JWT
 | | T4 Lysozyme L99A/M102Q with Benzene Bound | | Descriptor: | BENZENE, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWU
 | | T4 Lysozyme L99A/M102Q with 1,2-Dihydro-1,2-azaborine Bound | | Descriptor: | 1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWS
 | | T4 Lysozyme L99A with 1-Hydro-2-ethyl-1,2-azaborine Bound | | Descriptor: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWW
 | | T4 Lysozyme L99A/M102Q with 1-Hydro-2-ethyl-1,2-azaborine Bound | | Descriptor: | 2-ethyl-1,2-dihydro-1,2-azaborinine, CHLORIDE ION, Endolysin | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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5JWV
 | | T4 Lysozyme L99A/M102Q with Ethylbenzene Bound | | Descriptor: | Endolysin, PHENYLETHANE | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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1C3B
 | | AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR, BENZO(B)THIOPHENE-2-BORONIC ACID (BZB) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, CEPHALOSPORINASE | | Authors: | Powers, R.A, Blazquez, J, Weston, G.S, Morosini, M.I, Baquero, F, Shoichet, B.K. | | Deposit date: | 1999-07-27 | | Release date: | 1999-11-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The complexed structure and antimicrobial activity of a non-beta-lactam inhibitor of AmpC beta-lactamase.
Protein Sci., 8, 1999
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5U5U
 | | CcP gateless cavity | | Descriptor: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Y
 | | CcP gateless cavity | | Descriptor: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U60
 | | CcP gateless cavity | | Descriptor: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG2
 | | CcP gateless cavity | | Descriptor: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Stein, R.M, Fischer, M, Shoichet, B.K. | | Deposit date: | 2017-01-06 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5W
 | | CcP gateless cavity | | Descriptor: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5X
 | | CcP gateless cavity | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | | Authors: | Fischer, M, Shoichet, B.K. | | Deposit date: | 2016-12-07 | | Release date: | 2017-02-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7LXA
 | | T4 lysozyme mutant L99A | | Descriptor: | (2-methylprop-2-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX6
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX7
 | | T4 lysozyme mutant L99A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-phenylethoxy)phenol, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX8
 | | T4 lysozyme mutant L99A | | Descriptor: | 1-chloro-2-(methylsulfanyl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LX9
 | | T4 lysozyme mutant L99A | | Descriptor: | (but-3-en-1-yl)benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-03-03 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5A7W
 | | Crystal structure of human JMJD2A in complex with compound 35 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A7S
 | | Crystal structure of human JMJD2A in complex with compound 44 | | Descriptor: | 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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9C6P
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | Descriptor: | 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide, AmpC Beta-lactamase | | Authors: | Liu, F, Shoichet, B.K. | | Deposit date: | 2024-06-08 | | Release date: | 2024-06-19 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.663 Å) | | Cite: | The impact of library size and scale of testing on virtual screening.
Nat.Chem.Biol., 2025
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5A7Q
 | | Crystal structure of human JMJD2A in complex with compound 30 | | Descriptor: | 1,2-ETHANEDIOL, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | | Authors: | Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Dixon-Clarke, S, MacKenzie, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A7N
 | | Crystal structure of human JMJD2A in complex with compound 43 | | Descriptor: | 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A7P
 | | Crystal structure of human JMJD2A in complex with compound 36 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | Deposit date: | 2015-07-09 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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9DHL
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