8G20
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4IGR
| Crystal structure of the kainate receptor GluK3 ligand-binding domain in complex with the agonist ZA302 | 分子名称: | (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutamic acid, CHLORIDE ION, Glutamate receptor, ... | 著者 | Larsen, A.P, Venskutonyte, R, Gajhede, M, Kastrup, J.S, Frydenvang, K. | 登録日 | 2012-12-18 | 公開日 | 2013-03-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Chemoenzymatic synthesis of new 2,4-syn-functionalized (S)-glutamate analogues and structure-activity relationship studies at ionotropic glutamate receptors and excitatory amino acid transporters. J.Med.Chem., 56, 2013
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8IZE
| Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 4-HMBPP | 分子名称: | Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, [(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate | 著者 | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | 登録日 | 2023-04-07 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8IXV
| Crystal structure of intracellular B30.2 domain of BTN3A in complex with 2Cl-HMBPP | 分子名称: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ... | 著者 | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | 登録日 | 2023-04-03 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8IZG
| Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 5-HMBPP | 分子名称: | 1,2-ETHANEDIOL, Butyrophilin subfamily 3 member A1, DI(HYDROXYETHYL)ETHER, ... | 著者 | Yang, Y.Y, Yi, S.M, Huang, J.W, Chen, C.C, Guo, R.T. | 登録日 | 2023-04-07 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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7W8L
| Crystal Structure of Co-type nitrile hydratase mutant from Pseudonocardia thermophila - M46R | 分子名称: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit beta, Nitrile hydratase | 著者 | Ma, D, Cheng, Z.Y, Hou, X.D, Peplowski, L, Lai, Q.P, Fu, K, Yin, D.J, Rao, Y.J, Zhou, Z.M. | 登録日 | 2021-12-08 | 公開日 | 2022-08-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.301 Å) | 主引用文献 | Insight into the broadened substrate scope of nitrile hydratase by static and dynamic structure analysis. Chem Sci, 13, 2022
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7W8M
| Crystal structure of Co-type nitrile hydratase mutant from Pseudomonas thermophila - A129R | 分子名称: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit beta, Nitrile hydratase | 著者 | Ma, D, Cheng, Z.Y, Hou, X.D, Peplowski, L, Lai, Q.P, Fu, K, Yin, D.J, Rao, Y.J, Zhou, Z.M. | 登録日 | 2021-12-08 | 公開日 | 2022-08-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Insight into the broadened substrate scope of nitrile hydratase by static and dynamic structure analysis. Chem Sci, 13, 2022
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7QJU
| EED in complex with PRC2 allosteric inhibitor compound 7 | 分子名称: | CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | 著者 | Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C. | 登録日 | 2021-12-17 | 公開日 | 2022-04-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem., 65, 2022
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7QJG
| EED in complex with PRC2 allosteric inhibitor compound 6 | 分子名称: | CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | 著者 | Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C. | 登録日 | 2021-12-16 | 公開日 | 2022-04-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem., 65, 2022
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7QK4
| EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683) | 分子名称: | CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | 著者 | Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C. | 登録日 | 2021-12-17 | 公開日 | 2022-04-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem., 65, 2022
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6T5B
| KRasG12C ligand complex | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Phillips, C. | 登録日 | 2019-10-15 | 公開日 | 2020-02-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5U
| KRasG12C ligand complex | 分子名称: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Phillips, C. | 登録日 | 2019-10-17 | 公開日 | 2020-02-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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6T5V
| KRasG12C ligand complex | 分子名称: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Phillips, C. | 登録日 | 2019-10-17 | 公開日 | 2020-02-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
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3KDU
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3KDT
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8JYA
| Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with IPP | 分子名称: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Butyrophylin 3, SULFATE ION | 著者 | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | 登録日 | 2023-07-03 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8JYF
| Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with DMAPP | 分子名称: | Butyrophylin 3, DIMETHYLALLYL DIPHOSPHATE, SULFATE ION | 著者 | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | 登録日 | 2023-07-03 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8JY9
| Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with HMBPP | 分子名称: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, Butyrophylin 3, SULFATE ION | 著者 | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | 登録日 | 2023-07-03 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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8JYB
| Crystal Structure of Intracellular B30.2 Domain of VpBTN3 | 分子名称: | Butyrophylin 3, SULFATE ION | 著者 | Yang, Y.Y, Yi, S.M, Zhang, M.T, Huang, J.-W, Chen, C.-C, Guo, R.-T. | 登録日 | 2023-07-03 | 公開日 | 2023-09-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells. Nature, 621, 2023
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6NX1
| STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL | 分子名称: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion | 著者 | Khan, J.A. | 登録日 | 2019-02-07 | 公開日 | 2020-02-12 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists. Acs Med.Chem.Lett., 10, 2019
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4IGT
| Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the agonist ZA302 at 1.24A resolution | 分子名称: | (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutamic acid, GLYCEROL, Glutamate receptor 2, ... | 著者 | Larsen, A.P, Venskutonyte, R, Gajhede, M, Kastrup, J.S, Frydenvang, K. | 登録日 | 2012-12-18 | 公開日 | 2013-03-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Chemoenzymatic synthesis of new 2,4-syn-functionalized (S)-glutamate analogues and structure-activity relationship studies at ionotropic glutamate receptors and excitatory amino acid transporters. J.Med.Chem., 56, 2013
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6XF6
| Cryo-EM structure of a biotinylated SARS-CoV-2 spike probe in the prefusion state (1 RBD up) | 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, Spike glycoprotein | 著者 | Cerutti, G, Gorman, J, Kwong, P.D, Shapiro, L. | 登録日 | 2020-06-15 | 公開日 | 2020-09-02 | 最終更新日 | 2020-12-02 | 実験手法 | ELECTRON MICROSCOPY (4 Å) | 主引用文献 | Structure-Based Design with Tag-Based Purification and In-Process Biotinylation Enable Streamlined Development of SARS-CoV-2 Spike Molecular Probes. SSRN, 2020
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6M71
| SARS-Cov-2 RNA-dependent RNA polymerase in complex with cofactors | 分子名称: | Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase | 著者 | Gao, Y, Yan, L, Huang, Y, Liu, F, Cao, L, Wang, T, Wang, Q, Lou, Z, Rao, Z. | 登録日 | 2020-03-16 | 公開日 | 2020-04-01 | 最終更新日 | 2021-03-10 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Structure of the RNA-dependent RNA polymerase from COVID-19 virus. Science, 368, 2020
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6W06
| Bruton's tyrosine kinase in complex with compound 6 | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ... | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2020-02-29 | 公開日 | 2020-12-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020
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6W07
| Bruton's tyrosine kinase in complex with compound 1 | 分子名称: | DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK, ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2020-02-29 | 公開日 | 2020-12-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020
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