3HUA
 
 | | 4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3ITA
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in acyl-enzyme complex with ampicillin | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, D-alanyl-D-alanine carboxypeptidase dacC, ... | | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | Deposit date: | 2009-08-27 | | Release date: | 2009-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3IT9
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in apo state | | Descriptor: | D-alanyl-D-alanine carboxypeptidase dacC, SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose | | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | Deposit date: | 2009-08-27 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3ITB
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment | | Descriptor: | D-alanyl-D-alanine carboxypeptidase DacC, Peptidoglycan substrate (AMV)A(FGA)K(DAL)(DAL), SULFATE ION, ... | | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | Deposit date: | 2009-08-27 | | Release date: | 2009-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3HU8
 | | 2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-ethoxyphenol, Lysozyme, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HU9
 | | Nitrosobenzene in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, NITROSOBENZENE, PHOSPHATE ION | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-13 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT9
 | | 2-methoxyphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Guaiacol, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HUQ
 | | Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-15 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HUK
 | | Benzylacetate in complex with T4 lysozyme L99A/M102Q | | Descriptor: | BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-14 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3I06
 | | Crystal structure of cruzain covalently bound to a purine nitrile | | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | | Deposit date: | 2009-06-24 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
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3HT6
 | | 2-methylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | Lysozyme, PHOSPHATE ION, o-cresol | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTD
 | | (Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q | | Descriptor: | (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3GVB
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3GSG
 | | AmpC beta-lactamase in complex with Fragment-based Inhibitor | | Descriptor: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | Authors: | Teotico, D.T, Shoichet, B.K. | | Deposit date: | 2009-03-26 | | Release date: | 2009-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
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3GR2
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3HTB
 | | 2-propylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-propylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HT7
 | | 2-ethylphenol in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 2-ethylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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3HTF
 | | 4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q | | Descriptor: | 4-chloro-1H-pyrazole, BETA-MERCAPTOETHANOL, Lysozyme, ... | | Authors: | Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K. | | Deposit date: | 2009-06-11 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
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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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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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1KE4
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1KDW
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1KDS
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1LL9
 | | Crystal Structure Of AmpC beta-Lactamase From E. Coli In Complex With Amoxicillin | | Descriptor: | 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID, beta-lactamase | | Authors: | Trehan, I, Morandi, F, Blaszczak, L.C, Shoichet, B.K. | | Deposit date: | 2002-04-26 | | Release date: | 2002-10-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Using steric hindrance to design new inhibitors of class C beta-lactamases.
Chem.Biol., 9, 2002
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