8SNE
 
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9B2I
 | | Structure of the quorum quenching lactonase GcL G156P mutant | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | 著者 | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | 登録日 | 2024-03-15 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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6IC0
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 4 | | 分子名称: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | 著者 | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | | 登録日 | 2018-12-01 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
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8I5N
 | | Rat Kir4.1 in complex with PIP2 and Lys05 | | 分子名称: | ATP-sensitive inward rectifier potassium channel 10, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | | 著者 | Zhao, C, Guo, J. | | 登録日 | 2023-01-26 | | 公開日 | 2024-02-28 | | 最終更新日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (2.85 Å) | | 主引用文献 | Pharmacological inhibition of Kir4.1 evokes rapid-onset antidepressant responses.
Nat.Chem.Biol., 20, 2024
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7NN9
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4S0T
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8RYK
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6F29
 | | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2-Amino-2-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.6A | | 分子名称: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | | 著者 | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | | 登録日 | 2017-11-23 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation.
J. Med. Chem., 61, 2018
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9B2J
 | | Structure of the quorum quenching lactonase GcL I237M mutant | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | 著者 | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | 登録日 | 2024-03-15 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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5HT2
 | | Mouse Tdp2 reaction product (5'-phosphorylated DNA)-Mg2+ complex with 1-N6-etheno-adenine | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DNA, ... | | 著者 | Schellenberg, M.J, Vilas, C.K, Williams, R.S. | | 登録日 | 2016-01-26 | | 公開日 | 2016-04-27 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Reversal of DNA damage induced Topoisomerase 2 DNA-protein crosslinks by Tdp2.
Nucleic Acids Res., 44, 2016
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8S1X
 | | Crystal structure of Actinonin-bound PDF1 and the computationally designed DBAct553_1 protein binder | | 分子名称: | ACTINONIN, DBAct553_1, FORMIC ACID, ... | | 著者 | Marchand, A, Pacesa, M, Correia, B.E. | | 登録日 | 2024-02-16 | | 公開日 | 2024-10-30 | | 最終更新日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Targeting protein-ligand neosurfaces with a generalizable deep learning tool.
Nature, 639, 2025
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7VC2
 | | Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L96 and L-proline in space group P21 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, CHLORIDE ION, ... | | 著者 | Yogavel, M, Malhotra, N, Sharma, A. | | 登録日 | 2021-09-01 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.096 Å) | | 主引用文献 | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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9F45
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7BO2
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9F44
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7NQ7
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(1-phenylethoxy)benzamide | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide | | 著者 | Chung, C. | | 登録日 | 2021-03-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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6OSY
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7BLI
 | | Notum-Bepridil complex | | 分子名称: | 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Zhao, Y, Jonees, E.Y. | | 登録日 | 2021-01-18 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Notum Fragment Screen
To Be Published
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8AQ3
 | | In surfo structure of the membrane integral lipoprotein N-acyltransferase Lnt from E. coli in complex with PE | | 分子名称: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | 著者 | Huang, C.-Y, Weichert, D, Boland, C, Smithers, L, Olieric, V, Wang, M, Caffrey, M. | | 登録日 | 2022-08-11 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.395 Å) | | 主引用文献 | Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase.
Sci Adv, 9, 2023
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6UAY
 | | Crystal structure of a GH128 (subgroup III) curdlan-specific exo-beta-1,3-glucanase from Blastomyces gilchristii (BgGH128_III) | | 分子名称: | GLYCOSIDE HYDROLASE | | 著者 | Costa, P.A.C.R, Santos, C.R, Domingues, M.N, Lima, E.A, Mandelli, F, Murakami, M.T. | | 登録日 | 2019-09-11 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family.
Nat.Chem.Biol., 16, 2020
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7BM7
 | | Notum fragment 5e | | 分子名称: | 1-Naphthalenepentanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Zhao, Y, Jones, E.Y. | | 登録日 | 2021-01-19 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Notum Inhibitor
To Be Published
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7BI4
 | | PI3KC2a core apo | | 分子名称: | 1,2-ETHANEDIOL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha,Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, SULFATE ION | | 著者 | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | 登録日 | 2021-01-12 | | 公開日 | 2022-03-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
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7BI6
 | | PI3KC2a core in complex with ATP | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Lo, W.T, Roske, Y, Daumke, O, Haucke, V. | | 登録日 | 2021-01-12 | | 公開日 | 2022-03-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structural basis of phosphatidylinositol 3-kinase C2 alpha function.
Nat.Struct.Mol.Biol., 29, 2022
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5CZ0
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3IDN
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