5YE7
| The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.312 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5YE8
| The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5YEA
| The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5XPN
| Crystal structure of VDR-LBD complexed with 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, ... | Authors: | Kato, A, Itoh, T, Yamamoto, K. | Deposit date: | 2017-06-03 | Release date: | 2018-07-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action J. Med. Chem., 60, 2017
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5M0D
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-04 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0E
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-04 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0M
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-05 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0S
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-05 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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7WUH
| SARS-CoV-2 Spike in complex with Fab of m31A7 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Chen, X, Wu, Y.-M. | Deposit date: | 2022-02-08 | Release date: | 2022-03-23 | Last modified: | 2022-07-06 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Vaccination with SARS-CoV-2 spike protein lacking glycan shields elicits enhanced protective responses in animal models. Sci Transl Med, 14, 2022
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5X8I
| Crystal structure of human CLK1 in complex with compound 25 | Descriptor: | 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole, Dual specificity protein kinase CLK1 | Authors: | Sun, Q.Z, Lin, G.F, Li, L.L, Jin, X.T, Huang, L.Y, Zhang, G, Wei, Y.Q, Lu, G.W, Yang, S.Y. | Deposit date: | 2017-03-02 | Release date: | 2017-08-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers J. Med. Chem., 60, 2017
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8J3S
| Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand | Descriptor: | Assemblin, PHE-ILE-THR-GLY-HIS-TYR-TRP-VAL-ARG-PHE-LEU-PRO-CYS-GLY | Authors: | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | Deposit date: | 2023-04-18 | Release date: | 2023-11-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
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8J3T
| Complex structure of human cytomegalovirus protease and a non-covalent small-molecule ligand | Descriptor: | (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide, Assemblin | Authors: | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | Deposit date: | 2023-04-18 | Release date: | 2023-11-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
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7SLT
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7P0K
| Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand | Descriptor: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. | Deposit date: | 2021-06-29 | Release date: | 2022-07-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands J Med Chem, 64, 2021
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6G92
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6G9A
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6GDM
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6G9N
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6G91
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6G9K
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6GE0
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6GDQ
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6G9D
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6G9M
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6G93
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