7DN4
| The crystal structure of Cpd8 in complex with BPTF bromodomain | 分子名称: | 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one, Nucleosome-remodeling factor subunit BPTF | 著者 | Xiong, L, Guo, Y, Yang, S. | 登録日 | 2020-12-08 | 公開日 | 2021-10-20 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.841 Å) | 主引用文献 | Discovery of selective BPTF bromodomain inhibitors by screening and structure-based optimization. Biochem.Biophys.Res.Commun., 545, 2021
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7DMY
| The crystal structure of Cpd7 in complex with BPTF bromodomain | 分子名称: | Nucleosome-remodeling factor subunit BPTF, tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate | 著者 | Xiong, L, Guo, Y, Yang, S. | 登録日 | 2020-12-08 | 公開日 | 2021-10-20 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of selective BPTF bromodomain inhibitors by screening and structure-based optimization. Biochem.Biophys.Res.Commun., 545, 2021
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8HW5
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7WNH
| Crystal structure of Nurr1 binding to NBRE | 分子名称: | DNA (5'-D(*CP*CP*GP*AP*AP*AP*AP*GP*GP*TP*CP*AP*TP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*AP*TP*GP*AP*CP*CP*TP*TP*TP*TP*CP*GP*G)-3'), Nuclear receptor subfamily 4 group A member 2, ... | 著者 | Zhao, M, Xu, T, Wang, N, Guo, Y, Liu, J. | 登録日 | 2022-01-18 | 公開日 | 2023-01-25 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Integrative analysis reveals structural basis for transcription activation of Nurr1 and Nurr1-RXR alpha heterodimer. Proc.Natl.Acad.Sci.USA, 119, 2022
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7XJ4
| Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | 分子名称: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate, ... | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | 登録日 | 2022-04-15 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
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7XIT
| Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | 分子名称: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | 登録日 | 2022-04-14 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
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7XJ7
| Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | 分子名称: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | 登録日 | 2022-04-15 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
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7XIS
| Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | 分子名称: | (2-methoxy-4-methoxycarbonyl-phenyl) 5-nitrofuran-2-carboxylate, MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ... | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | 登録日 | 2022-04-14 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
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7XIU
| Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | 分子名称: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | 登録日 | 2022-04-14 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
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7XJ5
| Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester | 分子名称: | MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... | 著者 | Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. | 登録日 | 2022-04-15 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
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7XIO
| Crystal structure of TYR from Ralstonia | 分子名称: | PHOSPHATE ION, Polyphenol oxidase | 著者 | Sun, D.Y, Cui, P.P, Liao, L.J, Liu, X.K, Liu, B, Guo, Y, Feng, Z, Zhang, J, Li, X, Zeng, Z.X. | 登録日 | 2022-04-13 | 公開日 | 2023-04-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Crystal structure of TYR from Ralstonia To Be Published
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7XIN
| Crystal structure of DODC from Pseudomonas | 分子名称: | DOPA decarboxylase, PYRIDOXAL-5'-PHOSPHATE | 著者 | Li, X, Zhou, Y.L, Liao, L.J, Liu, X.K, Liu, B, Guo, Y, Feng, Z, Sun, D.Y, Zeng, Z.X. | 登録日 | 2022-04-13 | 公開日 | 2023-04-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of DODC from Pseudomonas To Be Published
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8HTR
| Crystal structure of Bcl2 in complex with S-9c | 分子名称: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | 著者 | Liu, J, Xu, M, Feng, Y, Liu, Y. | 登録日 | 2022-12-21 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 2024
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8HTS
| Crystal structure of Bcl2 in complex with S-10r | 分子名称: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | 著者 | Liu, J, Xu, M, Feng, Y, Liu, Y. | 登録日 | 2022-12-21 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 2024
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8BAP
| Eugenol Oxidase (EUGO) from Rhodococcus jostii RHA1, eightfold mutant active on propanol syringol | 分子名称: | 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Alvigini, L, Mattevi, A. | 登録日 | 2022-10-11 | 公開日 | 2023-10-25 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | One-Pot Biocatalytic Synthesis of rac -Syringaresinol from a Lignin-Derived Phenol. Acs Catalysis, 13, 2023
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8BAM
| Eugenol Oxidase (EUGO) from Rhodococcus jostii RHA1, tenfold mutant active on propanol syringol | 分子名称: | 2,6-dimethoxy-4-(3-oxidanylpropyl)phenol, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Alvigini, L, Mattevi, A. | 登録日 | 2022-10-11 | 公開日 | 2023-10-25 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | One-Pot Biocatalytic Synthesis of rac -Syringaresinol from a Lignin-Derived Phenol. Acs Catalysis, 13, 2023
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6J6M
| Co-crystal structure of BTK kinase domain with Zanubrutinib | 分子名称: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | 著者 | Zhou, X, Hong, Y. | 登録日 | 2019-01-15 | 公開日 | 2019-10-23 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 62, 2019
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7CAJ
| Crystal structure of SETDB1 Tudor domain in complexed with Compound 2. | 分子名称: | 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1 | 著者 | Guo, Y.P, Liang, X, Xin, M, Luyi, H, Chengyong, W, Yang, S.Y. | 登録日 | 2020-06-08 | 公開日 | 2021-04-07 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.198 Å) | 主引用文献 | Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain. Angew.Chem.Int.Ed.Engl., 60, 2021
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7CJT
| Crystal Structure of SETDB1 Tudor domain in complexed with (R,R)-59 | 分子名称: | 2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one, Histone-lysine N-methyltransferase SETDB1 | 著者 | Guo, Y.P, Liang, X, Mao, X, Wu, C, Luyi, H, Yang, S. | 登録日 | 2020-07-13 | 公開日 | 2021-04-14 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.474 Å) | 主引用文献 | Structure-Guided Discovery of a Potent and Selective Cell-Active Inhibitor of SETDB1 Tudor Domain. Angew.Chem.Int.Ed.Engl., 60, 2021
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4EQ1
| Crystal Structure of the ARNT PAS-B homodimer | 分子名称: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Aryl hydrocarbon receptor nuclear translocator | 著者 | Gardner, K.H, Key, J.M. | 登録日 | 2012-04-17 | 公開日 | 2013-04-17 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Regulating the ARNT/TACC3 Axis: Multiple Approaches to Manipulating Protein/Protein Interactions with Small Molecules. Acs Chem.Biol., 8, 2013
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7YC9
| Co-crystal structure of BTK kinase domain with inhibitor | 分子名称: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | 著者 | Zhou, X. | 登録日 | 2022-07-01 | 公開日 | 2023-05-17 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases. J.Med.Chem., 66, 2023
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7E21
| Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state with ATP-gamma-S | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Guo, Y.Y, Zhang, Y.Y, Yan, R.H, Huang, B.D, Ye, F.F, Wu, L.S, Chi, X.M, Zhou, Q. | 登録日 | 2021-02-04 | 公開日 | 2022-06-15 | 最終更新日 | 2022-07-20 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states. Nat Commun, 13, 2022
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7E20
| Cryo EM structure of a K+-bound Na+,K+-ATPase in the E2 state | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Guo, Y.Y, Zhang, Y.Y, Yan, R.H, Huang, B.D, Ye, F.F, Wu, L.S, Chi, X.M, Zhou, Q. | 登録日 | 2021-02-04 | 公開日 | 2022-06-15 | 最終更新日 | 2022-07-20 | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | 主引用文献 | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states. Nat Commun, 13, 2022
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7E1Z
| Cryo EM structure of a Na+-bound Na+,K+-ATPase in the E1 state | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Guo, Y.Y, Zhang, Y.Y, Yan, R.H, Huang, B.D, Ye, F.F, Wu, L.S, Chi, X.M, Zhou, Q. | 登録日 | 2021-02-04 | 公開日 | 2022-06-15 | 最終更新日 | 2022-07-20 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states. Nat Commun, 13, 2022
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4PKY
| ARNT/HIF transcription factor/coactivator complex | 分子名称: | Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1, SULFATE ION, ... | 著者 | Tomchick, D.R, Partch, C.L, Gardner, K.H. | 登録日 | 2014-05-15 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Coiled-coil Coactivators Play a Structural Role Mediating Interactions in Hypoxia-inducible Factor Heterodimerization. J.Biol.Chem., 290, 2015
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