5U5U
 
 | | CcP gateless cavity | | 分子名称: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5Y
 | | CcP gateless cavity | | 分子名称: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U60
 | | CcP gateless cavity | | 分子名称: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1PI5
 | | 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
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5UG2
 | | CcP gateless cavity | | 分子名称: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Stein, R.M, Fischer, M, Shoichet, B.K. | | 登録日 | 2017-01-06 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1PI4
 | | 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
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5U5W
 | | CcP gateless cavity | | 分子名称: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U5X
 | | CcP gateless cavity | | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1PZO
 | | 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
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1PZP
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3G2Z
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1NYM
 | | 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
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3G34
 | | CTX-M-9 class A beta-lactamase complexed with compound 11 (1CE) | | 分子名称: | 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, ... | | 著者 | Chen, Y, Shoichet, B.K. | | 登録日 | 2009-02-01 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Molecular docking and ligand specificity in fragment-based inhibitor discovery
Nat.Chem.Biol., 5, 2009
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3G31
 | | CTX-M-9 class A beta-lactamase complexed with compound 4 (GF1) | | 分子名称: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | | 著者 | Chen, Y, Shoichet, B.K. | | 登録日 | 2009-02-01 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 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
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3G2Y
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3G35
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1NYY
 | | 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
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1NY0
 | | 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
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5U5Z
 | | CcP gateless cavity | | 分子名称: | 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3GSG
 | | AmpC beta-lactamase in complex with Fragment-based Inhibitor | | 分子名称: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | 著者 | Teotico, D.T, Shoichet, B.K. | | 登録日 | 2009-03-26 | | 公開日 | 2009-04-14 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Docking for fragment inhibitors of AmpC beta-lactamase
Proc.Natl.Acad.Sci.USA, 106, 2009
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3GRJ
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5U5V
 | | CcP gateless cavity | | 分子名称: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.222 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5U61
 | | CcP gateless cavity | | 分子名称: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | | 著者 | Fischer, M, Shoichet, B.K. | | 登録日 | 2016-12-07 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.222 Å) | | 主引用文献 | Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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