8DIF
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8DIB
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8DIH
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![BU of 8dih by Molmil](/molmil-images/mine/8dih) | Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | 分子名称: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | 著者 | Singh, I, Shoichet, B.K. | 登録日 | 2022-06-29 | 公開日 | 2023-06-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
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8DIG
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8DIE
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8DII
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5JWV
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![BU of 5jwv by Molmil](/molmil-images/mine/5jwv) | T4 Lysozyme L99A/M102Q with Ethylbenzene Bound | 分子名称: | Endolysin, PHENYLETHANE | 著者 | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | 登録日 | 2016-05-12 | 公開日 | 2016-09-21 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics. J.Am.Chem.Soc., 138, 2016
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7TXT
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![BU of 7txt by Molmil](/molmil-images/mine/7txt) | 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
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1FSY
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![BU of 1fsy by Molmil](/molmil-images/mine/1fsy) | 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
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1GA9
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![BU of 1ga9 by Molmil](/molmil-images/mine/1ga9) | 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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1FSW
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![BU of 1fsw by Molmil](/molmil-images/mine/1fsw) | 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
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1FCN
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1FCO
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![BU of 1fco by Molmil](/molmil-images/mine/1fco) | 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
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1FCM
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1I5Q
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![BU of 1i5q by Molmil](/molmil-images/mine/1i5q) | CRYSTAL STRUCTURE OF THE E. COLI AMPC BETA-LACTAMASE MUTANT N152A 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 | Trehan, I, Beadle, B.M, Shoichet, B.K. | 登録日 | 2001-02-28 | 公開日 | 2001-06-20 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Inhibition of AmpC beta-lactamase through a destabilizing interaction in the active site. Biochemistry, 40, 2001
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2OFJ
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![BU of 2ofj by Molmil](/molmil-images/mine/2ofj) | Crystal structure of the E190A mutant of o-succinylbenzoate synthase from Escherichia coli | 分子名称: | O-succinylbenzoate synthase | 著者 | Nagatani, R.A, Gonzalez, A, Shoichet, B.K, Brinen, L.S, Babbitt, P.C. | 登録日 | 2007-01-03 | 公開日 | 2007-06-12 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Stability for Function Trade-Offs in the Enolase Superfamily "Catalytic Module". Biochemistry, 46, 2007
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2PU4
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2P9V
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![BU of 2p9v by Molmil](/molmil-images/mine/2p9v) | Structure of AmpC beta-lactamase with cross-linked active site after exposure to small molecule inhibitor | 分子名称: | Beta-lactamase, PHOSPHATE ION | 著者 | Babaoglu, K, Wyrembak, P.N, Pelto, R.B, Shoichet, B.K, Pratt, R.F. | 登録日 | 2007-03-26 | 公開日 | 2007-08-14 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | O-Aryloxycarbonyl Hydroxamates: New beta-Lactamase Inhibitors That Cross-Link the Active Site. J.Am.Chem.Soc., 129, 2007
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2P74
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2OTZ
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2OTY
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![BU of 2oty by Molmil](/molmil-images/mine/2oty) | 1,2-dichlorobenzene in complex with T4 Lysozyme L99A | 分子名称: | 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ... | 著者 | Graves, A.P, Shoichet, B.K. | 登録日 | 2007-02-09 | 公開日 | 2007-08-07 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Predicting absolute ligand binding free energies to a simple model site. J.Mol.Biol., 371, 2007
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2OU0
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2PLM
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![BU of 2plm by Molmil](/molmil-images/mine/2plm) | Crystal structure of the protein TM0936 from Thermotoga maritima complexed with ZN and S-inosylhomocysteine | 分子名称: | (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 | 著者 | Fedorov, A.A, Fedorov, E.V, Hermann, J.C, Marti-Arbona, R, Shoichet, B.K, Raushel, F.M, Almo, S.C. | 登録日 | 2007-04-20 | 公開日 | 2007-07-17 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-based activity prediction for an enzyme of unknown function Nature, 448, 2007
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2PU2
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![BU of 2pu2 by Molmil](/molmil-images/mine/2pu2) | AmpC beta-lactamase with bound Phthalamide inhibitor | 分子名称: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | 著者 | Babaoglu, K, Shoichet, B.K. | 登録日 | 2007-05-08 | 公開日 | 2008-04-15 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
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4E3K
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