2OU0
 
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4E3N
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4E3M
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2PU4
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4E97
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4EKS
 | | 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
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2PLM
 | | Crystal structure of the protein TM0936 from Thermotoga maritima complexed with ZN and S-inosylhomocysteine | | Descriptor: | (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID, Uncharacterized protein, ZINC ION | | Authors: | Fedorov, A.A, Fedorov, E.V, Hermann, J.C, Marti-Arbona, R, Shoichet, B.K, Raushel, F.M, Almo, S.C. | | Deposit date: | 2007-04-20 | | Release date: | 2007-07-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based activity prediction for an enzyme of unknown function
Nature, 448, 2007
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4EKP
 | | 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
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4E3J
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2PU2
 | | AmpC beta-lactamase with bound Phthalamide inhibitor | | Descriptor: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | | Authors: | Babaoglu, K, Shoichet, B.K. | | Deposit date: | 2007-05-08 | | Release date: | 2008-04-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
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4EKQ
 | | 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
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4EKR
 | | 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
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3FKW
 | | AmpC K67R mutant apo structure | | Descriptor: | Beta-lactamase, PHOSPHATE ION, POTASSIUM ION | | Authors: | Chen, Y, McReynolds, A, Shoichet, B.K. | | Deposit date: | 2008-12-17 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Protein Sci., 18, 2009
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3CMZ
 | | TEM-1 Class-A beta-lactamase L201P mutant apo structure | | Descriptor: | Beta-lactamase TEM, PHOSPHATE ION | | Authors: | Marciano, D.C, Wang, X, Wang, J, Chen, Y, Thomas, V.L, Shoichet, B.K, Palzkill, T. | | Deposit date: | 2008-03-24 | | Release date: | 2008-11-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Genetic and structural characterization of an L201P global suppressor substitution in TEM-1 beta-lactamase
J.Mol.Biol., 384, 2008
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3FKV
 | | AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb) | | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | | Authors: | Chen, Y, McReynolds, A, Shoichet, B.K. | | Deposit date: | 2008-12-17 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.847 Å) | | Cite: | Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Protein Sci., 18, 2009
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3G34
 | | CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) | | Descriptor: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | Authors: | Chen, Y, Shoichet, B.K. | | Deposit date: | 2009-02-01 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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3G2Z
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3G35
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3G31
 | | CTX-M-9 class A beta-lactamase complexed with compound 4 (GF1) | | Descriptor: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | Authors: | Chen, Y, Shoichet, B.K. | | Deposit date: | 2009-02-01 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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3G30
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3G32
 | | CTX-M-9 class A beta-lactamase complexed with compound 6 (3G3) | | Descriptor: | 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | Authors: | Chen, Y, Shoichet, B.K. | | Deposit date: | 2009-02-01 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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3G2Y
 | | CTX-M-9 class A beta-lactamase complexed with compound 1 (GF4) | | Descriptor: | 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE | | Authors: | Chen, Y, Shoichet, B.K. | | Deposit date: | 2009-02-01 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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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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