8AO9
 
 | | Specific covalent inhibitor(10) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.624 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO8
 | | Specific covalent inhibitor(9) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one, Mitogen-activated protein kinase 1, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8TGU
 | | Cryo-EM structure of BG505 SOSIP trimer purified via Galanthus nivalis lectin chromatography | | 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, HIV-1 Envelope glycoprotein BG505 SOSIP, ... | | 著者 | Parsons, R.J, Pothula, K, Acharya, P. | | 登録日 | 2023-07-13 | | 公開日 | 2024-08-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | Conformational flexibility of HIV-1 envelope glycoproteins modulates transmitted/founder sensitivity to broadly neutralizing antibodies.
Nat Commun, 15, 2024
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8TGW
 | | Cryo-EM structure of 1059 SOSIP trimer purified via Galanthus nivalis lectin chromatography | | 分子名称: | 1059 SOSIP Surface protein gp120, 1059 SOSIP Transmembrane protein gp41, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Parsons, R.J, Pothula, K, Acharya, P. | | 登録日 | 2023-07-13 | | 公開日 | 2024-08-28 | | 最終更新日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Conformational flexibility of HIV-1 envelope glycoproteins modulates transmitted/founder sensitivity to broadly neutralizing antibodies.
Nat Commun, 15, 2024
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7B1U
 | | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine | | 分子名称: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ... | | 著者 | Gardonyi, M, Heine, A, Klebe, G. | | 登録日 | 2020-11-25 | | 公開日 | 2021-12-08 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine
To be published
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7PC2
 | | HIV-1 Env (BG505 SOSIP.664) in complex with the IgA bNAb 7-269 and the antibody 3BNC117. | | 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, 3BNC IgG Fab heavy chain, ... | | 著者 | Fernandez, I, Bontems, F, Pehau-Arnaudet, G, Rey, F. | | 登録日 | 2021-08-03 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-11-06 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Epitope convergence of broadly HIV-1 neutralizing IgA and IgG antibody lineages in a viremic controller.
J.Exp.Med., 219, 2022
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6T6N
 | | Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at 2.5 A resolution | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-oxoacyl-[acyl-carrier protein] reductase, D-MALATE, ... | | 著者 | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | | 登録日 | 2019-10-18 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens.
Bioorg.Med.Chem., 30, 2021
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4YK3
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8B5B
 | | Human BRD4 bromdomain 1 in complex with a H4 peptide containing acetyl lysine and ApmTri (H4K5acK8ApmTri) | | 分子名称: | Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, H4K5acK8ApmTri | | 著者 | Braun, M.B, Bartlick, N, Stehle, T. | | 登録日 | 2022-09-22 | | 公開日 | 2023-01-11 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Synthesis, Biochemical Characterization, and Genetic Encoding of a 1,2,4-Triazole Amino Acid as an Acetyllysine Mimic for Bromodomains of the BET Family.
Angew.Chem.Int.Ed.Engl., 62, 2023
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5N6S
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5HIM
 | | Crystal structure of glycine sarcosine N-methyltransferase from Methanohalophilus portucalensis in complex with S-adenosylhomocysteine and dimethylglycine | | 分子名称: | 1,2-ETHANEDIOL, Glycine sarcosine N-methyltransferase, N,N-DIMETHYLGLYCINE, ... | | 著者 | Lee, Y.R, Lin, T.S, Lai, S.J, Liu, M.S, Lai, M.C, Chan, N.L. | | 登録日 | 2016-01-12 | | 公開日 | 2016-11-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.338 Å) | | 主引用文献 | Structural Analysis of Glycine Sarcosine N-methyltransferase from Methanohalophilus portucalensis Reveals Mechanistic Insights into the Regulation of Methyltransferase Activity
Sci Rep, 6, 2016
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6QS1
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9FNF
 | | The glycoside hydrolase family 71 (GH71) member AnGH71C from Aspergillus nidulans. | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glycoside hydrolase family 71, SODIUM ION, ... | | 著者 | Mazurkewich, S, Widen, T, Branden, G, Larsbrink, J. | | 登録日 | 2024-06-10 | | 公開日 | 2025-06-25 | | 最終更新日 | 2025-09-10 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Structural and biochemical basis for activity of Aspergillus nidulans alpha-1,3-glucanases from glycoside hydrolase family 71.
Commun Biol, 8, 2025
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6SQU
 | | Crystal structure of human SHIP2 catalytic domain in complex with 1,2,4 Dimer | | 分子名称: | 5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 | | 著者 | Whitfield, H, Brearley, C.A, Hemmings, A.M. | | 登録日 | 2019-09-04 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention.
J.Med.Chem., 64, 2021
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2UDP
 | | UDP-GALACTOSE 4-EPIMERASE COMPLEXED WITH UDP-PHENOL | | 分子名称: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHENYL-URIDINE-5'-DIPHOSPHATE, ... | | 著者 | Thoden, J.B, Gulick, A.M, Holden, H.M. | | 登録日 | 1997-03-08 | | 公開日 | 1998-03-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | High-resolution X-ray structure of UDP-galactose 4-epimerase complexed with UDP-phenol.
Protein Sci., 5, 1996
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5E2N
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | 分子名称: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ... | | 著者 | Manakova, E, Smirnov, A, Grazulis, S. | | 登録日 | 2015-10-01 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12, 2017
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6B98
 | | PDE2 in complex with compound 1 | | 分子名称: | 6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Lu, J. | | 登録日 | 2017-10-10 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.
Bioorg. Med. Chem. Lett., 27, 2017
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3LGX
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5KSJ
 | | Crystal structure of deoxygenated hemoglobin in complex with Sphingosine phosphate | | 分子名称: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | 著者 | Ahmed, M.H, Safo, M.K, Xia, Y. | | 登録日 | 2016-07-08 | | 公開日 | 2017-07-26 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease.
Sci Rep, 7, 2017
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5N7D
 | | MAGI-1 complexed with a RSK1 peptide | | 分子名称: | CALCIUM ION, GLYCEROL, Membrane-associated guanylate kinase, ... | | 著者 | Gogl, G, Nyitray, L. | | 登録日 | 2017-02-20 | | 公開日 | 2017-11-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Dynamic control of RSK complexes by phosphoswitch-based regulation.
FEBS J., 285, 2018
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6TZ3
 | | Crystal Structure of Human Synaptotagmin 1 C2B without Ca2+ | | 分子名称: | SULFATE ION, Synaptotagmin-1 | | 著者 | Dominguez, M.J, Karmakar, S, Meyer, A.G, Sutton, R.B. | | 登録日 | 2019-08-09 | | 公開日 | 2020-05-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Molecular Basis for Synaptotagmin-1-Associated Neurodevelopmental Disorder.
Neuron, 107, 2020
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5AIG
 | | Discovery and characterization of thermophilic limonene-1,2-epoxide hydrolases from hot spring metagenomic libraries. Tomsk-sample- Valpromide complex | | 分子名称: | 2-PROPYLPENTANAMIDE, DIMETHYL SULFOXIDE, LIMONENE-1,2-EPOXIDE HYDROLASE | | 著者 | Ferrandi, E, Sayer, C, Isupov, M.N, Annovazzi, C, Marchesi, C, Iacobone, G, Peng, X, Bonch-Osmolovskaya, E, Wohlgemuth, R, Littlechild, J.A, Montia, D. | | 登録日 | 2015-02-13 | | 公開日 | 2015-06-17 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Discovery and Characterization of Thermophilic Limonene-1,2-Epoxide Hydrolases from Hot Spring Metagenomic Libraries
FEBS J., 282, 2015
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6U24
 | | NMR solution structure of triazole bridged SFTI-1 | | 分子名称: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ILE-ALA-PHE-PRO-ASP | | 著者 | White, A.M, Harvey, P.J, Durek, T, Craik, D.J. | | 登録日 | 2019-08-19 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-11-06 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6SV3
 | | Structure of coproheme-LmCpfC | | 分子名称: | 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, Ferrochelatase, GLYCEROL | | 著者 | Hofbauer, S, Helm, J, Djinovic-Carugo, K, Furtmueller, P.G. | | 登録日 | 2019-09-17 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.64000869 Å) | | 主引用文献 | Crystal structures and calorimetry reveal catalytically relevant binding mode of coproporphyrin and coproheme in coproporphyrin ferrochelatase.
Febs J., 287, 2020
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5KML
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