6M4J
| SspA in complex with cysteine | 分子名称: | CYSTEINE, PYRIDOXAL-5'-PHOSPHATE, SspA complex protein | 著者 | Liu, L, Gao, H. | 登録日 | 2020-03-07 | 公開日 | 2020-04-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural Analysis of an l-Cysteine Desulfurase from an Ssp DNA Phosphorothioation System. Mbio, 11, 2020
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7MOY
| Structure of HDAC2 in complex with an inhibitor (compound 19) | 分子名称: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2021-05-03 | 公開日 | 2021-07-14 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOS
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | 分子名称: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2021-05-03 | 公開日 | 2021-07-14 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.704 Å) | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOT
| Structure of HDAC2 in complex with an inhibitor (compound 9) | 分子名称: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2021-05-03 | 公開日 | 2021-07-14 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
| Structure of HDAC2 in complex with an inhibitor (compound 14) | 分子名称: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2021-05-03 | 公開日 | 2021-07-14 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | 分子名称: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2021-05-03 | 公開日 | 2021-07-14 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.543 Å) | 主引用文献 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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1S8K
| Solution Structure of BmKK4, A Novel Potassium Channel Blocker from Scorpion Buthus martensii Karsch, 25 structures | 分子名称: | Toxin BmKK4 | 著者 | Zhang, N, Chen, X, Li, M, Cao, C, Wang, Y, Hu, G, Wu, H. | 登録日 | 2004-02-02 | 公開日 | 2005-02-08 | 最終更新日 | 2022-03-02 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of BmKK4, the first member of subfamily alpha-KTx 17 of scorpion toxins Biochemistry, 43, 2004
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7THS
| Macrocyclic plasmin inhibitor | 分子名称: | (2S)-butane-1,2-diol, (6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide, Plasminogen, ... | 著者 | Guojie, W. | 登録日 | 2022-01-12 | 公開日 | 2023-01-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
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7UAH
| Macrocyclic plasmin inhibitor | 分子名称: | (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ... | 著者 | Guojie, W. | 登録日 | 2022-03-12 | 公開日 | 2023-03-15 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
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4HVS
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4HW7
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5JP9
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6LB9
| Magnesium ion-bound SspB crystal structure | 分子名称: | DUF4007 domain-containing protein, MAGNESIUM ION | 著者 | Liqiong, L, Yubing, Z. | 登録日 | 2019-11-13 | 公開日 | 2020-03-25 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.227 Å) | 主引用文献 | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities. Nat Microbiol, 5, 2020
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5IZ6
| Protein-protein interaction | 分子名称: | Adenomatous polyposis coli protein, DI(HYDROXYETHYL)ETHER, PHQ-ALA-GLY-GLU-ALA-LEU-TYR-GLU-NH2, ... | 著者 | Zhao, Y, Jiang, H, Yang, X, Jiang, F, Song, K, Zhang, J. | 登録日 | 2016-03-25 | 公開日 | 2017-07-05 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Peptidomimetic inhibitors of APC-Asef interaction block colorectal cancer migration. Nat. Chem. Biol., 13, 2017
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5KDT
| Structure of the human GluN1/GluN2A LBD in complex with GNE0723 | 分子名称: | (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ... | 著者 | Wallweber, H.J.A, Lupardus, P.J. | 登録日 | 2016-06-08 | 公開日 | 2016-07-13 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design. J. Med. Chem., 59, 2016
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7KHJ
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7KHK
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7KHG
| Crystal structure of KIT kinase domain with a small molecule inhibitor, PLX3397 | 分子名称: | 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine, Mast/stem cell growth factor receptor Kit | 著者 | Zhang, Y. | 登録日 | 2020-10-21 | 公開日 | 2021-07-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Association of Combination of Conformation-Specific KIT Inhibitors With Clinical Benefit in Patients With Refractory Gastrointestinal Stromal Tumors: A Phase 1b/2a Nonrandomized Clinical Trial. Jama Oncol, 7, 2021
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4XV1
| B-Raf Kinase V600E oncogenic mutant in complex with PLX7904 | 分子名称: | N'-(3-{[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)-N-ethyl-N-methylsulfuric diamide, Serine/threonine-protein kinase B-raf | 著者 | Zhang, Y, Zhang, C. | 登録日 | 2015-01-26 | 公開日 | 2015-10-28 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | 主引用文献 | RAF inhibitors that evade paradoxical MAPK pathway activation. Nature, 526, 2015
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5WWU
| Crystal Structure of HLA-A*2402 in complex with 2009 pandemic influenza A(H1N1) virus and avian influenza A(H5N1) virus-derived peptide H1-25 | 分子名称: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-24 alpha chain, ... | 著者 | Zhao, M, Liu, K, Chai, Y, Qi, J, Liu, J, Gao, G.F. | 登録日 | 2017-01-05 | 公開日 | 2018-01-17 | 最終更新日 | 2019-07-31 | 実験手法 | X-RAY DIFFRACTION (2.794 Å) | 主引用文献 | Heterosubtypic Protections against Human-Infecting Avian Influenza Viruses Correlate to Biased Cross-T-Cell Responses. Mbio, 9, 2018
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5WXC
| Crystal Structure of HLA-A*2402 in complex with avian influenza A(H7N9) virus-derived peptide H7-25 (data set 2) | 分子名称: | Beta-2-microglobulin, H7-25-F, HLA class I histocompatibility antigen, ... | 著者 | Zhao, M, Liu, K, Chai, Y, Qi, J, Liu, J, Gao, G.F. | 登録日 | 2017-01-07 | 公開日 | 2018-01-17 | 最終更新日 | 2019-07-31 | 実験手法 | X-RAY DIFFRACTION (2.295 Å) | 主引用文献 | Heterosubtypic Protections against Human-Infecting Avian Influenza Viruses Correlate to Biased Cross-T-Cell Responses. Mbio, 9, 2018
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6LJH
| Crystal structure of Alcohol dehydrogenase 1 from Artemisia annua in complex with NAD+ | 分子名称: | Alcohol dehydrogenase 1, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | 著者 | Feng, X, Fan, S, Li, M, Zou, S, Lv, G, Wu, G, Jin, Y, Yang, Z. | 登録日 | 2019-12-16 | 公開日 | 2020-12-23 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of Alcohol dehydrogenase 1 from Artemisia annua in complex with NAD+ To Be Published
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6WBW
| Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | 分子名称: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2020-03-27 | 公開日 | 2020-05-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
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6WBZ
| Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | 分子名称: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Klein, D.J, Yu, W. | 登録日 | 2020-03-28 | 公開日 | 2020-05-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
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6M1V
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