6M7Z
 
 | | A divergent kinase lacking the glycine-rich loop regulates membrane ultrastructure of the Toxoplasma parasitophorous vacuole | | 分子名称: | 1,2-ETHANEDIOL, Bradyzoite pseudokinase 1, CHLORIDE ION | | 著者 | Beraki, T, Borek, D.M, Reese, M.L. | | 登録日 | 2018-08-21 | | 公開日 | 2018-10-17 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Divergent kinase regulates membrane ultrastructure of theToxoplasmaparasitophorous vacuole.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7Y4U
 | | Crystal structure of cMET kinase domain bound by compound 9Y | | 分子名称: | Hepatocyte growth factor receptor, ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide | | 著者 | Qu, L.Z, Chen, Y.H. | | 登録日 | 2022-06-16 | | 公開日 | 2022-11-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment.
J.Med.Chem., 65, 2022
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9D91
 | | Crystal structure of L-asparaginase from Streptococcus pneumoniae TIGR4 | | 分子名称: | 1,2-ETHANEDIOL, Asparaginase, SULFATE ION | | 著者 | Gade, P, Endres, M, Babnigg, G, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | | 登録日 | 2024-08-20 | | 公開日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Crystal structure of L-asparaginase from
Streptococcus pneumoniae TIGR4
To Be Published
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6EMT
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5F6E
 | | Crystal Structure of human Ubc9 (K48A/K49A/E54A) | | 分子名称: | 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-05 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5A64
 | | Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate. | | 分子名称: | 1,2-ETHANEDIOL, THIAMINE TRIPHOSPHATASE, TRIETHYLENE GLYCOL, ... | | 著者 | Martinez, J, Truffault, V, Hothorn, M. | | 登録日 | 2015-06-24 | | 公開日 | 2015-08-05 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
J.Biol.Chem., 290, 2015
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7T7Q
 | | R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH | | 分子名称: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ... | | 著者 | Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L. | | 登録日 | 2021-12-15 | | 公開日 | 2022-02-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
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7UY1
 | | HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound | | 分子名称: | 1,2-ETHANEDIOL, 3-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | 著者 | Gunn, R.J. | | 登録日 | 2022-05-06 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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6S1B
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | 著者 | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | 登録日 | 2019-06-18 | | 公開日 | 2019-06-26 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Kinase Scaffold Repurposing in the Public Domain
To be published
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5MAE
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide | | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | | 著者 | Kuglstatter, A, Stihle, M, Benz, J. | | 登録日 | 2016-11-03 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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3HO9
 | | Structure of E.coli FabF(C163A) in complex with Platencin A1 | | 分子名称: | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | | 著者 | Soisson, S.M, Parthasarathy, G. | | 登録日 | 2009-06-01 | | 公開日 | 2010-02-09 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.
Bioorg.Med.Chem.Lett., 19, 2009
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9GUO
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6ELD
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3HQY
 | | Discovery of novel inhibitors of PDE10A | | 分子名称: | 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Pandit, J, Marr, E.S. | | 登録日 | 2009-06-08 | | 公開日 | 2009-08-04 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
J.Med.Chem., 52, 2009
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7Z8A
 | | Sam68 | | 分子名称: | 1,2-ETHANEDIOL, KHDR1 protein, LITHIUM ION, ... | | 著者 | Nadal, M, Fuentes-Prior, P. | | 登録日 | 2022-03-16 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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7ZAM
 | | Sam68 | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, IODIDE ION, ... | | 著者 | Nadal, M, Fuentes-Prior, P. | | 登録日 | 2022-03-22 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts.
Protein Sci., 32, 2023
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3MYF
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9D5K
 | | Human Adenosine Deaminase Acting on dsRNA (ADAR2-RD) bound to dsRNA containing an expanded cytidine analog at the -1 position of the guide strand | | 分子名称: | INOSITOL HEXAKISPHOSPHATE, Isoform 4 of Double-stranded RNA-specific editase 1, MAGNESIUM ION, ... | | 著者 | Fisher, A.J, Cheng, J, Manjunath, A, Campbell, K. | | 登録日 | 2024-08-13 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.697 Å) | | 主引用文献 | Nucleoside Analogs in ADAR Guide Strands Enable Editing at 5'-G A Sites.
Biomolecules, 14, 2024
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5LT6
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | 分子名称: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | 著者 | Tisi, D, Pathuri, P, Heightman, T. | | 登録日 | 2016-09-06 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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5LMD
 | | The crystal structure of hCA II in complex with a benzoxaborole inhibitor | | 分子名称: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, Carbonic anhydrase 2, ZINC ION | | 著者 | De Simone, G, Alterio, V, Esposito, D, Di Fiore, A. | | 登録日 | 2016-07-29 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
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6M82
 | | Crystal structure of TylM1 Y14paF bound to SAH and dTDP-phenol | | 分子名称: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine, S-ADENOSYL-L-HOMOCYSTEINE, ... | | 著者 | Fick, R.J, McDole, B.G, Trievel, R.C. | | 登録日 | 2018-08-21 | | 公開日 | 2019-03-13 | | 最終更新日 | 2025-04-02 | | 実験手法 | X-RAY DIFFRACTION (1.3971 Å) | | 主引用文献 | Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1.
Biochemistry, 58, 2019
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7TP4
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody K398.22 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, K398.22 heavy chain, ... | | 著者 | Yuan, M, Zhu, X, Wilson, I.A. | | 登録日 | 2022-01-24 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Broadly neutralizing antibodies to SARS-related viruses can be readily induced in rhesus macaques.
Sci Transl Med, 14, 2022
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5IV4
 | | Crystal structure of the human soluble adenylyl cyclase in complex with the allosteric inhibitor LRE1 | | 分子名称: | 1,2-ETHANEDIOL, 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine, ACETATE ION, ... | | 著者 | Kleinboelting, S, Steegborn, C. | | 登録日 | 2016-03-18 | | 公開日 | 2016-08-17 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase.
Nat.Chem.Biol., 12, 2016
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6GLE
 | | Crystal structure of hMTH1 in complex with TH scaffold 1 in the presence of acetate | | 分子名称: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2018-05-23 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.402 Å) | | 主引用文献 | hMTH1 in complex with TH scaffold 1
To Be Published
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6GLR
 | | Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate | | 分子名称: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | | 著者 | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | | 登録日 | 2018-05-23 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | | 主引用文献 | hMTH1 N33G in complex with TH scaffold 1
To Be Published
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