8C3U
 
 | | Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist | | 分子名称: | (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid, Interleukin-1 beta | | 著者 | Rondeau, J.-M, Lehmann, S, Koch, E. | | 登録日 | 2022-12-28 | | 公開日 | 2023-09-13 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.945 Å) | | 主引用文献 | Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1 beta.
Nat Commun, 14, 2023
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3BJI
 | | Structural Basis of Promiscuous Guanine Nucleotide Exchange by the T-Cell Essential Vav1 | | 分子名称: | Proto-oncogene vav, Ras-related C3 botulinum toxin substrate 1 precursor, ZINC ION | | 著者 | Chrencik, J.E, Brooun, A, Kuhn, P, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | 登録日 | 2007-12-04 | | 公開日 | 2008-07-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structural basis of guanine nucleotide exchange mediated by the T-cell essential Vav1.
J.Mol.Biol., 380, 2008
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3FE7
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5JMY
 | | NEPRILYSIN COMPLEXED WITH LBQ657 | | 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, Neprilysin, ... | | 著者 | Schiering, N, Wiesmann, C. | | 登録日 | 2016-04-29 | | 公開日 | 2016-06-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure of neprilysin in complex with the active metabolite of sacubitril.
Sci Rep, 6, 2016
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3FEA
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1YM4
 | | Crystal structure of human beta secretase complexed with NVP-AMK640 | | 分子名称: | Beta-secretase 1, NVP-AMK640 INHIBITOR | | 著者 | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | | 登録日 | 2005-01-20 | | 公開日 | 2006-01-17 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics
J.Med.Chem., 48, 2005
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1YM2
 | | Crystal structure of human beta secretase complexed with NVP-AUR200 | | 分子名称: | Beta-secretase 1, NVP-AUR200 INHIBITOR | | 著者 | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | | 登録日 | 2005-01-20 | | 公開日 | 2006-01-17 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics
J.Med.Chem., 48, 2005
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5BVP
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5BVJ
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6T7P
 | | human plasmakallikrein protease domain in complex with active site directed inhibitor | | 分子名称: | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | | 著者 | Renatus, M. | | 登録日 | 2019-10-22 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.416 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS6
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | 分子名称: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | 著者 | Renatus, M, Schiering, N. | | 登録日 | 2019-12-20 | | 公開日 | 2020-07-08 | | 最終更新日 | 2020-08-26 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS4
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | 分子名称: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | 著者 | Renatus, M, Schiering, N. | | 登録日 | 2019-12-19 | | 公開日 | 2020-07-08 | | 最終更新日 | 2020-08-26 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | 分子名称: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | 著者 | Weihofen, W.A, Clark, K, Nunes, S. | | 登録日 | 2019-10-28 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS7
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | 分子名称: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | | 著者 | Renatus, M, Schiering, N. | | 登録日 | 2019-12-20 | | 公開日 | 2020-07-08 | | 最終更新日 | 2020-08-26 | | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS5
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | 分子名称: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | 著者 | Renatus, M, Schiering, N. | | 登録日 | 2019-12-20 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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3N3L
 | | Human FPPS complex with FBS_03 | | 分子名称: | (6-methoxy-1-benzofuran-3-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-20 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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2R6N
 | | Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K | | 分子名称: | 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine, Cathepsin K | | 著者 | Cowan-Jacob, S.W, Ramage, P, Mathis, B, Geisse, S. | | 登録日 | 2007-09-06 | | 公開日 | 2007-11-06 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Novel scaffold for cathepsin K inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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6THP
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3N45
 | | Human FPPS complex with FBS_04 and zoledronic acid/MG2+ | | 分子名称: | (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-21 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N5H
 | | Human fpps complex with NOV_304 | | 分子名称: | 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-25 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N6K
 | | Human FPPS complex with NOV_823 | | 分子名称: | 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-26 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N5J
 | | Human fpps complex with NOV_311 | | 分子名称: | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-25 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N46
 | | Human FPPS complex with NOV_980 and zoledronic acid/MG2+ | | 分子名称: | (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-21 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N1W
 | | Human FPPS COMPLEX WITH FBS_02 | | 分子名称: | (5-chloro-1-benzothiophen-3-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-17 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N1V
 | | Human FPPS COMPLEX WITH FBS_01 | | 分子名称: | (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-17 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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