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4E3J
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BU of 4e3j by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl benzene sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.7999 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3O
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BU of 4e3o by Molmil
Crystal structure of AmpC beta-lactamase in complex with a small chloromethyl sulfonamide boronic acid inhibitor
分子名称: ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3M
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BU of 4e3m by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 2-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3I
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BU of 4e3i by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 3-carboxyl benzyl sulfonamide boronic acid inhibitor
分子名称: 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3L
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BU of 4e3l by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3K
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BU of 4e3k by Molmil
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl pyridine sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.4299 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E3N
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BU of 4e3n by Molmil
Crystal structure of AmpC beta-lactamase in complex with a 2-trifluoromethyl-4-tetrazolyl benzene sulfonamide boronic acid inhibitor
分子名称: Beta-lactamase, PHOSPHATE ION, [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
著者Eidam, O, Shoichet, B.K.
登録日2012-03-09
公開日2012-09-26
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Fragment-guided design of subnanomolar beta-lactamase inhibitors active in vivo.
Proc.Natl.Acad.Sci.USA, 109, 2012
4E97
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BU of 4e97 by Molmil
T4 Lysozyme L99A/M102H with 2-Mercaptoethanol Bound
分子名称: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
著者Merski, M, Shoichet, B.K.
登録日2012-03-20
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKS
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BU of 4eks by Molmil
T4 Lysozyme L99A/M102H with Isoxazole Bound
分子名称: 1,2-benzisoxazole, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ...
著者Merski, M, Shoichet, B.K.
登録日2012-04-09
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKP
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BU of 4ekp by Molmil
T4 Lysozyme L99A/M102H with Nitrobenzene Bound
分子名称: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
著者Merski, M, Shoichet, B.K.
登録日2012-04-09
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKQ
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BU of 4ekq by Molmil
T4 Lysozyme L99A/M102H with 4-Nitrophenol Bound
分子名称: 2-HYDROXYETHYL DISULFIDE, ACETATE ION, BETA-MERCAPTOETHANOL, ...
著者Merski, M, Shoichet, B.K.
登録日2012-04-09
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
4EKR
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BU of 4ekr by Molmil
T4 Lysozyme L99A/M102H with 2-Cyanophenol Bound
分子名称: 2-HYDROXYETHYL DISULFIDE, 2-hydroxybenzonitrile, ACETATE ION, ...
著者Merski, M, Shoichet, B.K.
登録日2012-04-09
公開日2012-09-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Engineering a model protein cavity to catalyze the Kemp elimination.
Proc.Natl.Acad.Sci.USA, 109, 2012
7TXT
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BU of 7txt by Molmil
Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl
分子名称: 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine, 15B8 Fab heavy chain, 15B8 Fab light chain, ...
著者Singh, I, Seth, A, Billesboelle, C.B, Braz, J, Rodriguiz, R.M, Roy, K, Bekele, B, Craik, V, Huang, X.P, Boytsov, D, Lak, P, O'Donnell, H, Sandtner, W, Roth, B.L, Basbaum, A.I, Wetsel, W.C, Manglik, A, Shoichet, B.K, Rudnick, G.
登録日2022-02-09
公開日2023-03-15
最終更新日2024-03-27
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献Structure-based discovery of conformationally selective inhibitors of the serotonin transporter.
Cell, 186, 2023
3HTD
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BU of 3htd by Molmil
(Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q
分子名称: (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, BETA-MERCAPTOETHANOL, Lysozyme, ...
著者Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
登録日2009-06-11
公開日2009-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3ITA
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BU of 3ita by Molmil
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in acyl-enzyme complex with ampicillin
分子名称: (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, ...
著者Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K.
登録日2009-08-27
公開日2009-10-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
3IT9
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BU of 3it9 by Molmil
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in apo state
分子名称: D-alanyl-D-alanine carboxypeptidase dacC, SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose
著者Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K.
登録日2009-08-27
公開日2009-10-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
3ITB
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BU of 3itb by Molmil
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment
分子名称: D-alanyl-D-alanine carboxypeptidase DacC, Peptidoglycan substrate (AMV)A(FGA)K(DAL)(DAL), SULFATE ION, ...
著者Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K.
登録日2009-08-27
公開日2009-10-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
3KKU
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BU of 3kku by Molmil
Cruzain in complex with a non-covalent ligand
分子名称: 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ...
著者Ferreira, R.S, Eidam, O, Shoichet, B.K.
登録日2009-11-06
公開日2010-07-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
3O87
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BU of 3o87 by Molmil
Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor
分子名称: 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid, Beta-lactamase, PHOSPHATE ION
著者Eidam, O, Romagnoli, C, Karpiak, J, Shoichet, B.K.
登録日2010-08-02
公開日2010-11-03
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors
J.Med.Chem., 53, 2010
1FCM
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BU of 1fcm by Molmil
CRYSTAL STRUCTURE OF THE E.COLI AMPC BETA-LACTAMASE MUTANT Q120L/Y150E COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, CLOXACILLIN
分子名称: BETA-LACTAMASE, CLOXACILLIN (OPEN FORM)
著者Patera, A, Blaszczak, L.C, Shoichet, B.K.
登録日2000-07-18
公開日2000-12-04
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
1FCO
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BU of 1fco by Molmil
CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE COVALENTLY ACYLATED WITH THE INHIBITORY BETA-LACTAM, MOXALACTAM
分子名称: (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
著者Patera, A, Blaszczak, L.C, Shoichet, B.K.
登録日2000-07-19
公開日2000-12-04
最終更新日2017-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
1FSW
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BU of 1fsw by Molmil
AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CEPHALOTHINBORONIC ACID
分子名称: CEPHALOSPORINASE, N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID, PHOSPHATE ION
著者Caselli, E, Powers, R.A, Blaszczak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K.
登録日2000-09-11
公開日2001-03-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
1FCN
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BU of 1fcn by Molmil
Crystal Structure of the E. Coli AMPC Beta-Lactamase Mutant Q120L/Y150E Covalently Acylated with the Substrate Beta-Lactam LORACARBEF
分子名称: BETA-LACTAMASE, LORACABEF (Open form)
著者Patera, A, Blaszczak, L.C, Shoichet, B.K.
登録日2000-07-18
公開日2000-12-04
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal Structures of Substrate and Inhibitor Complexes with AmpC -Lactamase: Possible Implications for Substrate-Assisted Catalysis
J.Am.Chem.Soc., 122, 2000
1FSY
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BU of 1fsy by Molmil
AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH INHIBITOR CLOXACILLINBORONIC ACID
分子名称: CEPHALOSPORINASE, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID, PHOSPHATE ION
著者Caselli, E, Powers, R.A, Blasczcak, L.C, Wu, C.Y, Prati, F, Shoichet, B.K.
登録日2000-09-11
公開日2001-03-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Energetic, structural, and antimicrobial analyses of beta-lactam side chain recognition by beta-lactamases.
Chem.Biol., 8, 2001
1GA9
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CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID)
分子名称: 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID, BETA-LACTAMASE, PHOSPHATE ION, ...
著者Tondi, D, Powers, R.A, Caselli, E, Negri, M.C, Blazquez, J, Costi, M.P, Shoichet, B.K.
登録日2000-11-29
公開日2001-07-25
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design and in-parallel synthesis of inhibitors of AmpC beta-lactamase.
Chem.Biol., 8, 2001

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