2V3D
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![BU of 2v3d by Molmil](/molmil-images/mine/2v3d) | acid-beta-glucosidase with N-butyl-deoxynojirimycin | 分子名称: | (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLUCOSYLCERAMIDASE, ... | 著者 | Brumshtein, B, Greenblatt, H.M, Butters, T.D, Shaaltiel, Y, Aviezer, D, Silman, I, Futerman, A.H, Sussman, J.L. | 登録日 | 2007-06-17 | 公開日 | 2007-08-14 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Crystal Structures of Complexes of N-Butyl- and N-Nonyl-Deoxynojirimycin Bound to Acid Beta-Glucosidase: Insights Into the Mechanism of Chemical Chaperone Action in Gaucher Disease. J.Biol.Chem., 282, 2007
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6HQB
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![BU of 6hqb by Molmil](/molmil-images/mine/6hqb) | Monomeric cyanobacterial photosystem I | 分子名称: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | 著者 | Netzer-El, S.Y, Nelson, N, Caspy, I. | 登録日 | 2018-09-24 | 公開日 | 2019-01-16 | 最終更新日 | 2019-01-30 | 実験手法 | X-RAY DIFFRACTION (4 Å) | 主引用文献 | Crystal Structure of Photosystem I Monomer From Synechocystis PCC 6803. Front Plant Sci, 9, 2018
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6SX7
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![BU of 6sx7 by Molmil](/molmil-images/mine/6sx7) | Crystal Structure of the Voltage-Gated Sodium Channel NavMs (F208L) (2.2 Angstrom resolution) | 分子名称: | 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE, DODECAETHYLENE GLYCOL, HEGA-10, ... | 著者 | Sula, A, Hollingworth, D, Wallace, B.A. | 登録日 | 2019-09-25 | 公開日 | 2021-02-03 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A tamoxifen receptor within a voltage-gated sodium channel. Mol.Cell, 81, 2021
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6SXG
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![BU of 6sxg by Molmil](/molmil-images/mine/6sxg) | Crystal Structure of the Voltage-Gated Sodium Channel NavMs in complex with 4-hydroxytamoxifen (2.4 Angstrom resolution) | 分子名称: | 4-HYDROXYTAMOXIFEN, DODECAETHYLENE GLYCOL, HEGA-10, ... | 著者 | Sula, A, Hollingworth, D, Wallace, B.A. | 登録日 | 2019-09-25 | 公開日 | 2021-02-03 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A tamoxifen receptor within a voltage-gated sodium channel. Mol.Cell, 81, 2021
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3S68
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![BU of 3s68 by Molmil](/molmil-images/mine/3s68) | Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0 | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | 登録日 | 2011-05-25 | 公開日 | 2012-02-01 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors Acta Crystallogr.,Sect.D, 68, 2012
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3FQZ
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![BU of 3fqz by Molmil](/molmil-images/mine/3fqz) | Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine | 分子名称: | 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | 著者 | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | 登録日 | 2009-01-07 | 公開日 | 2009-03-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance. J.Mol.Biol., 387, 2009
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2V0G
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![BU of 2v0g by Molmil](/molmil-images/mine/2v0g) | LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A tRNA(leu) transcript with 5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1- BENZOXABOROLE (AN2690) forming an adduct to the ribose of adenosine- 76 in the enzyme editing site. | 分子名称: | AMINOACYL-TRNA SYNTHETASE, LEUCINE, MERCURY (II) ION, ... | 著者 | Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K. | 登録日 | 2007-05-14 | 公開日 | 2007-07-03 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site. Science, 316, 2007
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2W1E
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![BU of 2w1e by Molmil](/molmil-images/mine/2w1e) | Structure determination of Aurora Kinase in complex with inhibitor | 分子名称: | 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM, SERINE/THREONINE-PROTEIN KINASE 6 | 著者 | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | 登録日 | 2008-10-17 | 公開日 | 2009-01-27 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem., 52, 2009
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3SFD
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![BU of 3sfd by Molmil](/molmil-images/mine/3sfd) | crystal structure of porcine mitochondrial respiratory complex II bound with oxaloacetate and pentachlorophenol | 分子名称: | FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Zhou, Q.J, Zhai, Y.J, Liu, M, Sun, F. | 登録日 | 2011-06-13 | 公開日 | 2011-09-07 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | 主引用文献 | Thiabendazole inhibits ubiquinone reduction activity of mitochondrial respiratory complex II via a water molecule mediated binding feature. Protein Cell, 2, 2011
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3FZG
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![BU of 3fzg by Molmil](/molmil-images/mine/3fzg) | Structure of the 16S rRNA methylase ArmA | 分子名称: | 16S rRNA methylase, S-ADENOSYLMETHIONINE | 著者 | Schmitt, E, Galimand, M, Panvert, M, Courvalin, P, Mechulam, Y. | 登録日 | 2009-01-26 | 公開日 | 2009-08-11 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural bases for 16 S rRNA methylation catalyzed by ArmA and RmtB methyltransferases J.Mol.Biol., 388, 2009
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6HSK
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![BU of 6hsk by Molmil](/molmil-images/mine/6hsk) | Crystal structure of a human HDAC8 L6 loop mutant complexed with Quisinostat | 分子名称: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, Histone deacetylase 8, POTASSIUM ION, ... | 著者 | Marek, M, Shaik, T.B, Ramos-Morales, E, Romier, C. | 登録日 | 2018-10-01 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.096 Å) | 主引用文献 | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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3GC4
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![BU of 3gc4 by Molmil](/molmil-images/mine/3gc4) | tRNA-guanine transglycosylase in complex with inhibitor | 分子名称: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ritschel, T, Heine, A, Klebe, G. | 登録日 | 2009-02-21 | 公開日 | 2009-12-15 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
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6HSZ
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![BU of 6hsz by Molmil](/molmil-images/mine/6hsz) | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 2 | 分子名称: | 3-benzamido-4-methyl-~{N}-oxidanyl-benzamide, GLYCEROL, Histone deacetylase, ... | 著者 | Marek, M, Shaik, T.B, Romier, C. | 登録日 | 2018-10-02 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.374 Å) | 主引用文献 | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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2VNM
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![BU of 2vnm by Molmil](/molmil-images/mine/2vnm) | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)benzamide | 分子名称: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide | 著者 | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, East, P, Hawkins, J, Howes, C, Hussain, I, Jeffrey, P, Maile, G, Matico, R, Mosley, J, Naylor, A, OBrien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | 登録日 | 2008-02-05 | 公開日 | 2008-05-20 | 最終更新日 | 2019-05-15 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Second Generation of Hydroxyethylamine Bace-1 Inhibitors: Optimizing Potency and Oral Bioavailability. J.Med.Chem., 51, 2008
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3RUO
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![BU of 3ruo by Molmil](/molmil-images/mine/3ruo) | Complex structure of HevB EV93 main protease 3C with Rupintrivir (AG7088) | 分子名称: | 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER, CHLORIDE ION, HEVB EV93 3C PROTEASE, ... | 著者 | Kaczmarska, Z, Janowski, R, Costenaro, L, Coutard, B, Norder, H, Canard, B, Coll, M. | 登録日 | 2011-05-05 | 公開日 | 2011-09-07 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural Basis for Antiviral Inhibition of the Main Protease, 3C, from Human Enterovirus 93. J.Virol., 85, 2011
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3GC5
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![BU of 3gc5 by Molmil](/molmil-images/mine/3gc5) | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ritschel, T, Heine, A, Klebe, G. | 登録日 | 2009-02-21 | 公開日 | 2009-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
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6HWO
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![BU of 6hwo by Molmil](/molmil-images/mine/6hwo) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335 | 分子名称: | 1,2-ETHANEDIOL, 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-10-12 | 公開日 | 2019-07-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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2VXO
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![BU of 2vxo by Molmil](/molmil-images/mine/2vxo) | Human GMP synthetase in complex with XMP | 分子名称: | GMP SYNTHASE [GLUTAMINE-HYDROLYZING], SULFATE ION, XANTHOSINE-5'-MONOPHOSPHATE | 著者 | Welin, M, Lehtio, L, Andersson, J, Arrowsmith, C.H, Berglund, H, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nyman, T, Olesen, K, Persson, C, Sagemark, J, Schueler, H, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wisniewska, M, Wikstrom, M, Nordlund, P. | 登録日 | 2008-07-08 | 公開日 | 2008-08-12 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Substrate Specificity and Oligomerization of Human Gmp Synthetase J.Mol.Biol., 425, 2013
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2W5G
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![BU of 2w5g by Molmil](/molmil-images/mine/2w5g) | RNASE A-5'-ATP COMPLEX | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, RIBONUCLEASE PANCREATIC | 著者 | Chavali, G.B, Holloway, D.E, Baker, M.D, Acharya, K.R. | 登録日 | 2008-12-10 | 公開日 | 2009-02-17 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Influence of Naturally-Occurring 5'-Pyrophosphate- Linked Substituents on the Binding of Adenylic Inhibitors to Ribonuclease A: An X-Ray Crystallographic Study. Biopolymers, 91, 2009
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6HAX
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![BU of 6hax by Molmil](/molmil-images/mine/6hax) | Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | 分子名称: | (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | 登録日 | 2018-08-09 | 公開日 | 2019-06-12 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat.Chem.Biol., 15, 2019
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2W1I
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![BU of 2w1i by Molmil](/molmil-images/mine/2w1i) | Structure determination of Aurora Kinase in complex with inhibitor | 分子名称: | 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM, JAK2 | 著者 | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | 登録日 | 2008-10-17 | 公開日 | 2009-01-27 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem., 52, 2009
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6HCV
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![BU of 6hcv by Molmil](/molmil-images/mine/6hcv) | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | 分子名称: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | 著者 | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | 登録日 | 2018-08-16 | 公開日 | 2019-04-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc.Natl.Acad.Sci.USA, 116, 2019
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3FZD
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![BU of 3fzd by Molmil](/molmil-images/mine/3fzd) | Mutation of Asn28 disrupts the enzymatic activity and dimerization of SARS 3CLpro | 分子名称: | 3C-like proteinase | 著者 | Barrila, J, Gabelli, S, Bacha, U, Amzel, L.M, Freire, E. | 登録日 | 2009-01-25 | 公開日 | 2010-05-05 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Mutation of Asn28 disrupts the dimerization and enzymatic activity of SARS 3CL(pro) . Biochemistry, 49, 2010
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6SVY
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![BU of 6svy by Molmil](/molmil-images/mine/6svy) | Crystal structure of Neprilysin in complex with Sampatrilat-ASP. | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neprilysin, Sampatrilat-Asp, ... | 著者 | Cozier, G.E, Acharya, K.R, Sharma, U. | 登録日 | 2019-09-19 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme. J.Med.Chem., 63, 2020
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3G1R
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![BU of 3g1r by Molmil](/molmil-images/mine/3g1r) | Crystal structure of human liver 5beta-reductase (AKR1D1) in complex with NADP and Finasteride. Resolution 1.70 A | 分子名称: | (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide, 3-oxo-5-beta-steroid 4-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Di Costanzo, L, Drury, J.E, Penning, T.M, Christianson, D.W. | 登録日 | 2009-01-30 | 公開日 | 2009-06-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.701 Å) | 主引用文献 | Inhibition of human steroid 5beta-reductase (AKR1D1) by finasteride and structure of the enzyme-inhibitor complex. J.Biol.Chem., 284, 2009
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