5ELV
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![BU of 5elv by Molmil](/molmil-images/mine/5elv) | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L504-N775) in complex with glutamate and BPAM-521 at 1.92 A resolution | 分子名称: | 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, CHLORIDE ION, ... | 著者 | Krintel, C, Juknaite, L, Frydenvang, K, Kastrup, J.S. | 登録日 | 2015-11-05 | 公開日 | 2016-05-04 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Enthalpy-Entropy Compensation in the Binding of Modulators at Ionotropic Glutamate Receptor GluA2. Biophys.J., 110, 2016
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5O52
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![BU of 5o52 by Molmil](/molmil-images/mine/5o52) | Glycogen Phosphorylase b in complex with 33b | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1~{H}-imidazol-2-yl)oxane-3,4-diol, Glycogen phosphorylase, muscle form, ... | 著者 | Kantsadi, A.L, Kyriakis, E, Stravodimos, G.A, Solovou, T.G.A, Chatzileontiadou, D.S, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2017-05-31 | 公開日 | 2017-09-27 | 最終更新日 | 2017-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Nanomolar Inhibitors of Glycogen Phosphorylase Based on beta-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study. J. Med. Chem., 60, 2017
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5U4D
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![BU of 5u4d by Molmil](/molmil-images/mine/5u4d) | Wild-type Transthyretin in complex with 3-[(1E)-2-(2-Chloro-4-hydroxyphenyl)ethenyl]benzoic Acid | 分子名称: | 3-[(E)-2-(2-chloro-4-hydroxyphenyl)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 (1.55 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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5U49
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![BU of 5u49 by Molmil](/molmil-images/mine/5u49) | Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-hydroxyphenyl)ethenyl]-1,3-benzenediol | 分子名称: | 5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol, 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 (2.22 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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5U4E
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![BU of 5u4e by Molmil](/molmil-images/mine/5u4e) | Wild-type Transthyretin in complex with 3-[(1E)-2-(2-Chloro-4-boronic acid)ethenyl]benzoic Acid | 分子名称: | 3-[(E)-2-(4-borono-2-chlorophenyl)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 (1.45 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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5O50
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![BU of 5o50 by Molmil](/molmil-images/mine/5o50) | Glycogen Phosphorylase b in complex with 33a | 分子名称: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol, Glycogen phosphorylase, muscle form, ... | 著者 | Kantsadi, A.L, Kyriakis, E, Stravodimos, G.A, Solovou, T.G.A, Chatzileontiadou, D.S, Skamnaki, V.T, Leonidas, D.D. | 登録日 | 2017-05-31 | 公開日 | 2017-09-27 | 最終更新日 | 2017-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Nanomolar Inhibitors of Glycogen Phosphorylase Based on beta-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study. J. Med. Chem., 60, 2017
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6BW8
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![BU of 6bw8 by Molmil](/molmil-images/mine/6bw8) | Mcl-1 complexed with small molecules | 分子名称: | 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Zhao, B. | 登録日 | 2017-12-14 | 公開日 | 2018-01-31 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J. Med. Chem., 61, 2018
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6BR1
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![BU of 6br1 by Molmil](/molmil-images/mine/6br1) | Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 4a | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine, CALCIUM ION, ... | 著者 | Kumar, G, Wang, Y, Li, W, White, S.W. | 登録日 | 2017-11-29 | 公開日 | 2018-06-27 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.304 Å) | 主引用文献 | Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Antitumor Efficacy. J. Med. Chem., 61, 2018
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6BS2
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![BU of 6bs2 by Molmil](/molmil-images/mine/6bs2) | Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 8b | 分子名称: | 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Kumar, G, Wang, Y, Li, W, White, S.W. | 登録日 | 2017-12-01 | 公開日 | 2018-06-27 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Antitumor Efficacy. J. Med. Chem., 61, 2018
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8G7F
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![BU of 8g7f by Molmil](/molmil-images/mine/8g7f) | Crystal Structure of FosB from Bacillus cereus with Zinc and 1-hydroxypropylphosphonic acid | 分子名称: | FORMIC ACID, GLYCEROL, MAGNESIUM ION, ... | 著者 | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | 登録日 | 2023-02-16 | 公開日 | 2023-06-14 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus. Rsc Med Chem, 14, 2023
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8G7G
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![BU of 8g7g by Molmil](/molmil-images/mine/8g7g) | Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxy-2-methylpropyl)phosphonic acid | 分子名称: | FORMIC ACID, MAGNESIUM ION, Metallothiol transferase FosB, ... | 著者 | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | 登録日 | 2023-02-16 | 公開日 | 2023-06-14 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus. Rsc Med Chem, 14, 2023
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8G7H
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![BU of 8g7h by Molmil](/molmil-images/mine/8g7h) | Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxypropan-2-yl)phosphonic acid | 分子名称: | FORMIC ACID, GLYCEROL, MAGNESIUM ION, ... | 著者 | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | 登録日 | 2023-02-16 | 公開日 | 2023-06-14 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus. Rsc Med Chem, 14, 2023
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8G7I
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![BU of 8g7i by Molmil](/molmil-images/mine/8g7i) | Crystal Structure of FosB from Bacillus cereus with Zinc and Sulfate | 分子名称: | FORMIC ACID, GLYCEROL, MAGNESIUM ION, ... | 著者 | Travis, S, Pang, A.H, Tsodikov, O.V, Garneau-Tsodikova, S, Thompson, M.K. | 登録日 | 2023-02-16 | 公開日 | 2023-06-14 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Identification and analysis of small molecule inhibitors of FosB from Staphylococcus aureus. Rsc Med Chem, 14, 2023
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5QJ3
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![BU of 5qj3 by Molmil](/molmil-images/mine/5qj3) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | 著者 | Khan, J.A. | 登録日 | 2018-09-26 | 公開日 | 2019-02-06 | 最終更新日 | 2021-05-12 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Potent Triazolopyridine Myeloperoxidase Inhibitors. ACS Med Chem Lett, 9, 2018
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5HFU
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![BU of 5hfu by Molmil](/molmil-images/mine/5hfu) | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | 分子名称: | Hexokinase-2, ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide | 著者 | Campobasso, N, Zhao, B, Smallwood, A. | 登録日 | 2016-01-07 | 公開日 | 2016-03-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.923 Å) | 主引用文献 | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5O4K
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![BU of 5o4k by Molmil](/molmil-images/mine/5o4k) | Crystal structure of P450 CYP121 in complex with compound 6b. | 分子名称: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Levy, C.W. | 登録日 | 2017-05-29 | 公開日 | 2018-03-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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4YI3
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![BU of 4yi3 by Molmil](/molmil-images/mine/4yi3) | Crystal structure of Gpb in complex with 4a | 分子名称: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | 著者 | Kantsadi, A.L, Chatzileontiadou, D.S.M, Stravodimos, G.A, Leonidas, D.D. | 登録日 | 2015-02-27 | 公開日 | 2015-11-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Glycogen phosphorylase as a target for type 2 diabetes: synthetic, biochemical, structural and computational evaluation of novel N-acyl-N -( beta-D-glucopyranosyl) urea inhibitors. Curr Top Med Chem, 15, 2015
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5FBN
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![BU of 5fbn by Molmil](/molmil-images/mine/5fbn) | BTK kinase domain with inhibitor 1 | 分子名称: | 1,2-ETHANEDIOL, 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | 著者 | Raaijmakers, H.C.A, Vu-Pham, D. | 登録日 | 2015-12-14 | 公開日 | 2016-02-03 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis. Acs Med.Chem.Lett., 7, 2016
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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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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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5U48
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![BU of 5u48 by Molmil](/molmil-images/mine/5u48) | Wild-type Transthyretin in complex with 5-[(1E)-2-(4-Boronic acid)ethenyl]-1,3-benzenediol | 分子名称: | Transthyretin, {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 (1.5 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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5U4F
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![BU of 5u4f by Molmil](/molmil-images/mine/5u4f) | Wild-type Transthyretin in complex with 1,1'-(1E)-(1,2-Ethenediyl)bis[2-chloro-4-boronic acid]benzene | 分子名称: | Transthyretin, [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic 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 (1.5 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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5U4B
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![BU of 5u4b by Molmil](/molmil-images/mine/5u4b) | Wild-type Transthyretin in complex with 3-[(1E)-2-(4-Hydroxyphenyl)ethenyl]benzoic Acid | 分子名称: | 3-[(E)-2-(4-hydroxyphenyl)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 (1.448 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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6CEA
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![BU of 6cea by Molmil](/molmil-images/mine/6cea) | Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | 分子名称: | 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | 登録日 | 2018-02-11 | 公開日 | 2018-02-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
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