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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
5TVN
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BU of 5tvn by Molmil
Crystal structure of the LSD-bound 5-HT2B receptor
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL, ...
著者Wacker, D, Wang, S, McCorvy, J.D, Betz, R.M, Venkatakrishnan, A.J, Levit, A, Lansu, K, Schools, Z.L, Che, T, Nichols, D.E, Shoichet, B.K, Dror, R.O, Roth, B.L.
登録日2016-11-09
公開日2017-02-01
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal Structure of an LSD-Bound Human Serotonin Receptor.
Cell, 168, 2017
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
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
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
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
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
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
5A7O
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BU of 5a7o by Molmil
Crystal structure of human JMJD2A in complex with compound 42
分子名称: 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者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.
登録日2015-07-09
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5A80
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BU of 5a80 by Molmil
Crystal structure of human JMJD2A in complex with compound 40
分子名称: 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ...
著者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.
登録日2015-07-11
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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
1PI5
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BU of 1pi5 by Molmil
Structure of N289A mutant of AmpC in complex with SM2, carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain
分子名称: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ...
著者Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K.
登録日2003-05-29
公開日2004-02-24
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Thermodynamic cycle analysis and inhibitor design against beta-lactamase.
Biochemistry, 42, 2003
1PI4
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BU of 1pi4 by Molmil
Structure of N289A mutant of AmpC in complex with SM3, a phenylglyclboronic acid bearing the cephalothin R1 side chain
分子名称: (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ...
著者Roth, T.A, Minasov, G, Focia, P.J, Shoichet, B.K.
登録日2003-05-29
公開日2004-02-24
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Thermodynamic cycle analysis and inhibitor design against beta-lactamase.
Biochemistry, 42, 2003
1PZO
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BU of 1pzo by Molmil
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor
分子名称: Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
著者Horn, J.R, Shoichet, B.K.
登録日2003-07-14
公開日2004-03-09
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
1PZP
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BU of 1pzp by Molmil
TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor
分子名称: 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE, Beta-lactamase TEM
著者Horn, J.R, Shoichet, B.K.
登録日2003-07-14
公開日2004-03-09
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Allosteric inhibition through core disruption.
J.Mol.Biol., 336, 2004
1NYM
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BU of 1nym by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (CXB)
分子名称: Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ...
著者Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
登録日2003-02-12
公開日2003-08-26
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Recognition and resistance in TEM beta-lactamase
Biochemistry, 42, 2003
1NYY
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BU of 1nyy by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (105)
分子名称: Beta-lactamase TEM, N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
著者Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
登録日2003-02-14
公開日2003-08-26
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Recognition and resistance in TEM beta-lactamase
Biochemistry, 42, 2003
1NY0
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BU of 1ny0 by Molmil
Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (NBF)
分子名称: Beta-lactamase TEM, PHOSPHATE ION, POTASSIUM ION, ...
著者Wang, X, Minasov, G, Blazquez, J, Caselli, E, Prati, F, Shoichet, B.K.
登録日2003-02-11
公開日2003-08-26
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Recognition and Resistance in TEM beta-lactamase
Biochemistry, 42, 2003
2ANZ
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BU of 2anz by Molmil
cytochrome c peroxidase in complex with 2,6-diaminopyridine
分子名称: Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K.
登録日2005-08-11
公開日2006-04-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
2AS3
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BU of 2as3 by Molmil
cytochrome c peroxidase in complex with phenol
分子名称: Cytochrome c peroxidase, mitochondrial, PHENOL, ...
著者Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K.
登録日2005-08-22
公開日2006-04-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
2AS6
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BU of 2as6 by Molmil
cytochrome c peroxidase in complex with cyclopentylamine
分子名称: CYCLOPENTANAMINE, Cytochrome c peroxidase, mitochondrial, ...
著者Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K.
登録日2005-08-22
公開日2006-04-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
2AS1
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BU of 2as1 by Molmil
cytochrome c peroxidase in complex with thiopheneamidine
分子名称: Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K.
登録日2005-08-22
公開日2006-04-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006

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