7AUB
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![BU of 7aub by Molmil](/molmil-images/mine/7aub) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 15) | 分子名称: | 2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, Peptidoglycan D,D-transpeptidase FtsI | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-02 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.907 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7AUH
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![BU of 7auh by Molmil](/molmil-images/mine/7auh) | Structure of P. aeruginosa PBP3 in complex with vaborbactam | 分子名称: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, Vaborbactam | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-03 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.012 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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7AU1
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![BU of 7au1 by Molmil](/molmil-images/mine/7au1) | Structure of P. aeruginosa PBP3 in complex with a benzoxaborole (Compound 12) | 分子名称: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Newman, H, Bellini, B, Dowson, C.G. | 登録日 | 2020-11-02 | 公開日 | 2021-08-11 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | High-Throughput Crystallography Reveals Boron-Containing Inhibitors of a Penicillin-Binding Protein with Di- and Tricovalent Binding Modes. J.Med.Chem., 64, 2021
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6YE2
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![BU of 6ye2 by Molmil](/molmil-images/mine/6ye2) | |
8F97
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![BU of 8f97 by Molmil](/molmil-images/mine/8f97) | Compound 5 bound to procaspase-6 | 分子名称: | 1,2-ETHANEDIOL, 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol, CHLORIDE ION, ... | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F9A
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![BU of 8f9a by Molmil](/molmil-images/mine/8f9a) | Compound 11 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F9B
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![BU of 8f9b by Molmil](/molmil-images/mine/8f9b) | Compound 19 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F99
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![BU of 8f99 by Molmil](/molmil-images/mine/8f99) | Compound 10 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F9C
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![BU of 8f9c by Molmil](/molmil-images/mine/8f9c) | Compound 20 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F9D
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![BU of 8f9d by Molmil](/molmil-images/mine/8f9d) | Compound 21 bound to procaspase-6 | 分子名称: | 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F98
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![BU of 8f98 by Molmil](/molmil-images/mine/8f98) | Compound 8 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F96
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![BU of 8f96 by Molmil](/molmil-images/mine/8f96) | Compound 3 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-23 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8F78
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![BU of 8f78 by Molmil](/molmil-images/mine/8f78) | Compound 1 bound to procaspase-6 | 分子名称: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | 登録日 | 2022-11-18 | 公開日 | 2023-12-13 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6. J.Med.Chem., 66, 2023
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8IT9
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![BU of 8it9 by Molmil](/molmil-images/mine/8it9) | Co-crystal structure of FTO bound to 22 | 分子名称: | 2-OXOGLUTARIC ACID, 2-[(2,6-diethyl-4-pyridin-4-yl-phenyl)amino]-6-(1,4-oxazepan-4-ylmethyl)benzoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO | 著者 | Yang, C.-G, Gan, J.H. | 登録日 | 2023-03-22 | 公開日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Rational Design of RNA Demethylase FTO Inhibitors with Enhanced Antileukemia Drug-Like Properties. J.Med.Chem., 66, 2023
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8RDZ
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![BU of 8rdz by Molmil](/molmil-images/mine/8rdz) | |
6YU1
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![BU of 6yu1 by Molmil](/molmil-images/mine/6yu1) | CLK3 bound with beta-carboline KH-CARB13 (Cpd 3) | 分子名称: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, ... | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-04-25 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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8K5R
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![BU of 8k5r by Molmil](/molmil-images/mine/8k5r) | CDK9/cyclin T1 in complex with KB-0742 | 分子名称: | (1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine, Cyclin-T1, Cyclin-dependent kinase 9 | 著者 | Zhou, M, Li, H, Gao, H, Trotter, B.W, Freeman, D. | 登録日 | 2023-07-24 | 公開日 | 2023-12-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (3.751 Å) | 主引用文献 | Discovery of KB-0742, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of CDK9 for MYC-Dependent Cancers. J.Med.Chem., 66, 2023
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6ZBA
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![BU of 6zba by Molmil](/molmil-images/mine/6zba) | Crystal structure of PDE4D2 in complex with inhibitor LEO39652 | 分子名称: | 1,2-ETHANEDIOL, 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate, DIMETHYL SULFOXIDE, ... | 著者 | Akutsu, M, Hakansson, M, Welin, M, Svensson, A, Logan, D.T, Sorensen, M.D. | 登録日 | 2020-06-08 | 公開日 | 2020-09-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery and Early Clinical Development of Isobutyl 1-[8-Methoxy-5-(1-oxo-3 H -isobenzofuran-5-yl)-[1,2,4]triazolo[1,5- a ]pyridin-2-yl]cyclopropanecarboxylate (LEO 39652), a Novel "Dual-Soft" PDE4 Inhibitor for Topical Treatment of Atopic Dermatitis. J.Med.Chem., 63, 2020
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6SUK
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![BU of 6suk by Molmil](/molmil-images/mine/6suk) | Crystal structure of Neprilysin in complex with Omapatrilat. | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Cozier, G.E, Acharya, K.R, Sharma, U. | 登録日 | 2019-09-15 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.75 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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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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8P1V
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![BU of 8p1v by Molmil](/molmil-images/mine/8p1v) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | 分子名称: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | 著者 | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | 登録日 | 2023-05-12 | 公開日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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8P1W
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![BU of 8p1w by Molmil](/molmil-images/mine/8p1w) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591 | 分子名称: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine, ... | 著者 | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | 登録日 | 2023-05-12 | 公開日 | 2023-08-30 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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8P4H
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![BU of 8p4h by Molmil](/molmil-images/mine/8p4h) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A | 分子名称: | 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | 登録日 | 2023-05-21 | 公開日 | 2023-08-30 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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8P1T
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![BU of 8p1t by Molmil](/molmil-images/mine/8p1t) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | 分子名称: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | 著者 | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | 登録日 | 2023-05-12 | 公開日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.442 Å) | 主引用文献 | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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6YTW
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![BU of 6ytw by Molmil](/molmil-images/mine/6ytw) | CLK3 bound with benzothiazole Tg003 (Cpd 2) | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-04-24 | 公開日 | 2020-07-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem., 63, 2020
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