1FSY
 
 | | AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CLOXACILLINBORONIC ACID | | Descriptor: | CEPHALOSPORINASE, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID, PHOSPHATE ION | | Authors: | Caselli, E, Powers, R.A, Blasczcak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K. | | Deposit date: | 2000-09-11 | | Release date: | 2001-03-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
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1I5Q
 | | CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE MUTANT N152A COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM | | Descriptor: | (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, BETA-LACTAMASE | | Authors: | Trehan, I, Beadle, B.M, Shoichet, B.K. | | Deposit date: | 2001-02-28 | | Release date: | 2001-06-20 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Inhibition of AmpC beta-lactamase through a destabilizing interaction in the active site.
Biochemistry, 40, 2001
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2EUT
 | | Cytochrome c peroxidase (CCP) in complex with 2-amino-4-picoline | | Descriptor: | 4-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 (1.12 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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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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1FCO
 | | CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM | | Descriptor: | (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid, BETA-LACTAMASE | | Authors: | Patera, A, Blaszczak, L.C, Shoichet, B.K. | | Deposit date: | 2000-07-19 | | Release date: | 2000-12-04 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
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1FSW
 | | AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CEPHALOTHINBORONIC ACID | | Descriptor: | CEPHALOSPORINASE, N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID, PHOSPHATE ION | | Authors: | Caselli, E, Powers, R.A, Blaszczak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K. | | Deposit date: | 2000-09-11 | | Release date: | 2001-03-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
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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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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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1FCN
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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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2HDR
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1GA9
 | | CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID) | | Descriptor: | 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID, BETA-LACTAMASE, PHOSPHATE ION, ... | | Authors: | Tondi, D, Powers, R.A, Caselli, E, Negri, M.C, Blazquez, J, Costi, M.P, Shoichet, B.K. | | Deposit date: | 2000-11-29 | | Release date: | 2001-07-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase.
Chem.Biol., 8, 2001
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1IEM
 | | Crystal Structure of AmpC beta-lactamase from E. coli in Complex with a Boronic Acid Inhibitor (1, CefB4) | | Descriptor: | PHOSPHATE ION, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, beta-lactamase | | Authors: | Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K. | | Deposit date: | 2001-04-10 | | Release date: | 2001-08-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Biochemistry, 40, 2001
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1IEL
 | | Crystal Structure of AmpC beta-lactamase from E. coli in Complex with Ceftazidime | | Descriptor: | ACYLATED CEFTAZIDIME, PHOSPHATE ION, beta-lactamase | | Authors: | Powers, R.A, Caselli, E, Focia, P.J, Prati, F, Shoichet, B.K. | | Deposit date: | 2001-04-10 | | Release date: | 2001-08-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Biochemistry, 40, 2001
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2HDS
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2HDU
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2HDQ
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1JWV
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1JVJ
 | | CRYSTAL STRUCTURE OF N132A MUTANT OF TEM-1 BETA-LACTAMASE IN COMPLEX WITH A N-FORMIMIDOYL-THIENAMYCINE | | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, BETA-LACTAMASE TEM, POTASSIUM ION | | Authors: | Wang, X, Minasov, G, Shoichet, B.K. | | Deposit date: | 2001-08-30 | | Release date: | 2002-03-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Noncovalent interaction energies in covalent complexes: TEM-1 beta-lactamase and beta-lactams.
Proteins, 47, 2002
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1JWZ
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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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4W51
 | | T4 Lysozyme L99A with No Ligand Bound | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Endolysin | | Authors: | Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. | | Deposit date: | 2014-08-16 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Homologous ligands accommodated by discrete conformations of a buried cavity.
Proc.Natl.Acad.Sci.USA, 112, 2015
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