5UVC
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![BU of 5uvc by Molmil](/molmil-images/mine/5uvc) | Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure | 分子名称: | Beta-adrenergic receptor kinase 1, N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide, SULFATE ION | 著者 | Hoffman, I.D, Lawson, J.D. | 登録日 | 2017-02-20 | 公開日 | 2017-07-26 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure. J. Med. Chem., 60, 2017
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4D6F
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![BU of 4d6f by Molmil](/molmil-images/mine/4d6f) | Crystal structure of a family 98 glycoside hydrolase catalytic module (Sp3GH98) in complex with the type 1 blood group A-tetrasaccharide (E558A, X01 mutant) | 分子名称: | 1,2-ETHANEDIOL, GLYCOSIDE HYDROLASE, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Kwan, D.H, Constantinescu, I, Chapanian, R, Higgins, M.A, Samain, E, Boraston, A.B, Kizhakkedathu, J.N, Withers, S.G. | 登録日 | 2014-11-11 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Towards Efficient Enzymes for the Generation of Universal Blood Through Structure-Guided Directed Evolution. J.Am.Chem.Soc., 137, 2015
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4D6I
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![BU of 4d6i by Molmil](/molmil-images/mine/4d6i) | Crystal structure of a family 98 glycoside hydrolase catalytic module (Sp3GH98) in complex with the type 1 blood group A-tetrasaccharide (E558A L19 mutant) | 分子名称: | 1,2-ETHANEDIOL, GLYCOSIDE HYDROLASE, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Kwan, D.H, Constantinescu, I, Chapanian, R, Higgins, M.A, Samain, E, Boraston, A.B, Kizhakkedathu, J.N, Withers, S.G. | 登録日 | 2014-11-11 | 公開日 | 2014-11-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Towards Efficient Enzymes for the Generation of Universal Blood Through Structure-Guided Directed Evolution. J.Am.Chem.Soc., 137, 2015
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3SPK
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![BU of 3spk by Molmil](/molmil-images/mine/3spk) | Tipranavir in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant | 分子名称: | HIV-1 protease, N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE | 著者 | Wang, Y, Liu, Z, Brunzelle, J.S, Kovari, I.A, Kovari, L.C. | 登録日 | 2011-07-01 | 公開日 | 2011-10-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | The higher barrier of darunavir and tipranavir resistance for HIV-1 protease. Biochem.Biophys.Res.Commun., 412, 2011
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3UZA
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![BU of 3uza by Molmil](/molmil-images/mine/3uza) | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | 分子名称: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine, Adenosine receptor A2a | 著者 | Congreve, M, Andrews, S.P, Dore, A.S, Hollenstein, K, Hurrell, E, Langmead, C.J, Mason, J.S, Ng, I.W, Tehan, B, Zhukov, A, Weir, M, Marshall, F.H. | 登録日 | 2011-12-07 | 公開日 | 2012-03-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.273 Å) | 主引用文献 | Discovery of 1,2,4-Triazine Derivatives as Adenosine A(2A) Antagonists using Structure Based Drug Design J.Med.Chem., 55, 2012
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5ULT
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![BU of 5ult by Molmil](/molmil-images/mine/5ult) | HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the P2-Ligand with the sulfonamide isostere as the P2' group) | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-01-25 | 公開日 | 2017-05-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants. J. Med. Chem., 60, 2017
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4D9U
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![BU of 4d9u by Molmil](/molmil-images/mine/4d9u) | Rsk2 C-terminal Kinase Domain, (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | 分子名称: | Ribosomal protein S6 kinase alpha-3, SODIUM ION, tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate | 著者 | Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J. | 登録日 | 2012-01-12 | 公開日 | 2012-04-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles. Nat.Chem.Biol., 8, 2012
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4CKV
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![BU of 4ckv by Molmil](/molmil-images/mine/4ckv) | Crystal structure of VEGFR-1 domain 2 in presence of Zn | 分子名称: | 1,2-ETHANEDIOL, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 1, ZINC ION | 著者 | Gaucher, J.-F, Reille-Seroussi, M, Gagey-Eilstein, N, Broussy, S, Coric, P, Seijo, B, Lascombe, M.-B, Gautier, B, Liu, W.-Q, Huguenot, F, Inguimbert, N, Bouaziz, S, Vidal, M, Broutin, I. | 登録日 | 2014-01-09 | 公開日 | 2015-01-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.055 Å) | 主引用文献 | Biophysical Studies of the Induced Dimerization of Human Vegf R Receptor 1 Binding Domain by Divalent Metals Competing with Vegf-A Plos One, 11, 2016
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5VBS
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![BU of 5vbs by Molmil](/molmil-images/mine/5vbs) | Structural basis for a six letter alphabet including GATCKX | 分子名称: | DNA (5'-D(*CP*TP*TP*AP*TP*(DX)P*(DX)P*T)-3'), DNA (5'-D(P*AP*(93D)P*(93D)P*AP*TP*AP*AP*G)-3'), reverse transcriptase catalytic fragment | 著者 | Singh, I, Georgiadis, M.M. | 登録日 | 2017-03-30 | 公開日 | 2018-03-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.749 Å) | 主引用文献 | Structure and Biophysics for a Six Letter DNA Alphabet that Includes Imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-Diaminopyrimidine (K). ACS Synth Biol, 6, 2017
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4CI4
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![BU of 4ci4 by Molmil](/molmil-images/mine/4ci4) | |
4CT0
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![BU of 4ct0 by Molmil](/molmil-images/mine/4ct0) | Crystal Structure of Mouse Cryptochrome1 in Complex with Period2 | 分子名称: | CHLORIDE ION, CRYPTOCHROME-1, HEXAETHYLENE GLYCOL, ... | 著者 | Schmalen, I, Rajan Prabu, J, Benda, C, Wolf, E. | 登録日 | 2014-03-11 | 公開日 | 2014-06-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Interaction of Circadian Clock Proteins Cry1 and Per2 is Modulated by Zinc Binding and Disulfide Bond Formation. Cell(Cambridge,Mass.), 157, 2014
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4CKA
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![BU of 4cka by Molmil](/molmil-images/mine/4cka) | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS) | 分子名称: | (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | 著者 | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | 登録日 | 2013-12-31 | 公開日 | 2014-07-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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5V3R
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![BU of 5v3r by Molmil](/molmil-images/mine/5v3r) | CHMP4C in complex with ALIX BRO1 | 分子名称: | Charged multivesicular body protein 4c, Programmed cell death 6-interacting protein | 著者 | Wenzel, D.M, Alam, S.L, Sundquist, W.I. | 登録日 | 2017-03-08 | 公開日 | 2018-09-12 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.906 Å) | 主引用文献 | A cancer-associated polymorphism in ESCRT-III disrupts the abscission checkpoint and promotes genome instability. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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4LFH
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![BU of 4lfh by Molmil](/molmil-images/mine/4lfh) | Crystal Structure of 9C2 TCR | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 9C2 TCR delta chain, 9C2 TCR gamma chain, ... | 著者 | Uldrich, A.P, Le Nours, J, Pellicci, D.G, Gras, S, Rossjohn, J, Godfrey, D.I. | 登録日 | 2013-06-26 | 公開日 | 2013-10-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | CD1d-lipid antigen recognition by the gamma delta TCR. Nat.Immunol., 14, 2013
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5TY0
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![BU of 5ty0 by Molmil](/molmil-images/mine/5ty0) | 2.22 Angstrom Crystal Structure of N-terminal Fragment (residues 1-419) of Elongation Factor G from Legionella pneumophila. | 分子名称: | Elongation factor G, SODIUM ION, beta-D-glucopyranose | 著者 | Minasov, G, Wawrzak, Z, Shuvalova, L, Cardona-Correa, A, Dubrovska, I, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2016-11-17 | 公開日 | 2016-11-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | 2.22 Angstrom Crystal Structure of N-terminal Fragment (residues 1-419) of Elongation Factor G from Legionella pneumophila. To Be Published
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4L9N
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![BU of 4l9n by Molmil](/molmil-images/mine/4l9n) | |
4KY0
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![BU of 4ky0 by Molmil](/molmil-images/mine/4ky0) | Crystal structure of a substrate-free glutamate transporter homologue from Thermococcus kodakarensis | 分子名称: | Proton/glutamate symporter, SDF family, TETRAETHYLENE GLYCOL | 著者 | Guskov, A, Jensen, S, Rempel, S, Hanelt, I, Slotboom, D.J. | 登録日 | 2013-05-28 | 公開日 | 2013-09-11 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Crystal structure of a substrate-free aspartate transporter. Nat.Struct.Mol.Biol., 20, 2013
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5U4C
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![BU of 5u4c by Molmil](/molmil-images/mine/5u4c) | Wild-type Transthyretin in complex with 3-[(1E)-2-(4-Boronic acid)ethenyl]benzoic Acid | 分子名称: | 3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid, Transthyretin | 著者 | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | 登録日 | 2016-12-03 | 公開日 | 2017-09-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation. J. Med. Chem., 60, 2017
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4KZ4
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![BU of 4kz4 by Molmil](/molmil-images/mine/4kz4) | Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) | 分子名称: | 2-[(propylsulfonyl)amino]benzoic acid, Beta-lactamase, PHOSPHATE ION | 著者 | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | 登録日 | 2013-05-29 | 公開日 | 2014-05-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Increasing chemical space coverage by combining empirical and computational fragment screens. Acs Chem.Biol., 9, 2014
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4L11
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![BU of 4l11 by Molmil](/molmil-images/mine/4l11) | |
5U4A
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![BU of 5u4a by Molmil](/molmil-images/mine/5u4a) | Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-boronic acid)ethenyl]-1,3-benzenediol | 分子名称: | Transthyretin, {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid | 著者 | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | 登録日 | 2016-12-03 | 公開日 | 2017-09-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation. J. Med. Chem., 60, 2017
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5U4G
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![BU of 5u4g by Molmil](/molmil-images/mine/5u4g) | Wild-type Transthyretin in complex with 2-Boronic Acid-1-[(1E)-2-(3-boronic acid)ethenyl]-4-chlorobenzene | 分子名称: | (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid, Transthyretin | 著者 | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | 登録日 | 2016-12-03 | 公開日 | 2017-09-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation. J. Med. Chem., 60, 2017
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4ERR
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![BU of 4err by Molmil](/molmil-images/mine/4err) | 1.55 Angstrom Crystal Structure of the Four Helical Bundle Membrane Localization Domain (4HBM) of the Vibrio vulnificus MARTX Effector Domain DUF5 | 分子名称: | Autotransporter adhesin, BROMIDE ION, CHLORIDE ION | 著者 | Minasov, G, Wawrzak, Z, Geissler, B, Shuvalova, L, Dubrovska, I, Winsor, J, Satchell, K.J, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2012-04-20 | 公開日 | 2012-05-02 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | 1.55 Angstrom Crystal Structure of the Four Helical Bundle Membrane Localization Domain (4HBM) of the Vibrio vulnificus MARTX Effector Domain DUF5. TO BE PUBLISHED
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483D
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![BU of 483d by Molmil](/molmil-images/mine/483d) | |
3SNP
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![BU of 3snp by Molmil](/molmil-images/mine/3snp) | |