2EUN
 
 | | Cytochrome c peroxidase (CCP) in complex with 2,4-diaminopyrimidine | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE-2,4-DIAMINE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUP
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-5-picoline | | Descriptor: | 5-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUU
 | | Cytochrome c peroxidase (CCP) in complex with 1H-imidazol-2-ylmethanol | | Descriptor: | 1H-IMIDAZOL-2-YLMETHANOL, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUR
 | | Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIDIN-4-YLMETHANOL, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUQ
 | | Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine | | Descriptor: | 1-THIEN-3-YLMETHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2FFY
 | | AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3 | | Descriptor: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | Authors: | Chen, Y, Minasov, G, Roth, T.A, Prati, F, Shoichet, B.K. | | Deposit date: | 2005-12-20 | | Release date: | 2006-03-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | The deacylation mechanism of AmpC beta-lactamase at ultrahigh resolution
J.Am.Chem.Soc., 128, 2006
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2EUO
 | | Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine | | Descriptor: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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2EUS
 | | Cytochrome c peroxidase (CCP) in complex with benzylamine | | Descriptor: | BENZYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-10-29 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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1NXY
 | | 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: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Recognition and Resistance in TEM beta-lactamase
Biochemistry, 42, 2003
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1O07
 | | 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
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1NYM
 | | Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (CXB) | | Descriptor: | Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K. | | Deposit date: | 2003-02-12 | | Release date: | 2003-08-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Recognition and resistance in TEM beta-lactamase
Biochemistry, 42, 2003
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1NYY
 | | Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (105) | | Descriptor: | Beta-lactamase TEM, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID | | Authors: | Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K. | | Deposit date: | 2003-02-14 | | Release date: | 2003-08-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Recognition and resistance in TEM beta-lactamase
Biochemistry, 42, 2003
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1NY0
 | | Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (NBF) | | Descriptor: | Beta-lactamase TEM, PHOSPHATE ION, 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: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Recognition and Resistance in TEM beta-lactamase
Biochemistry, 42, 2003
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2HDR
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2HDS
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2HDU
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2HDQ
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1PI5
 | | Structure of N289A mutant of AmpC in complex with SM2, carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain | | Descriptor: | (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | Authors: | Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K. | | Deposit date: | 2003-05-29 | | Release date: | 2004-02-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Thermodynamic cycle analysis and inhibitor design against beta-lactamase.
Biochemistry, 42, 2003
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1PI4
 | | Structure of N289A mutant of AmpC in complex with SM3, a phenylglyclboronic acid bearing the cephalothin R1 side chain | | Descriptor: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | Authors: | Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K. | | Deposit date: | 2003-05-29 | | Release date: | 2004-02-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Thermodynamic cycle analysis and inhibitor design against beta-lactamase.
Biochemistry, 42, 2003
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1PZO
 | | 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
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1PZP
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2I72
 | | AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid | | Descriptor: | Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID | | Authors: | Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P. | | Deposit date: | 2006-08-30 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy
J.Med.Chem., 50, 2007
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5A7O
 | | Crystal structure of human JMJD2A in complex with compound 42 | | Descriptor: | 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-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, Pinkas, D.M, 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 (2.15 Å) | | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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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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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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