6WI3
 
 | | Histone deacetylases complex with peptide macrocycles | | 分子名称: | (SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ... | | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | | 登録日 | 2020-04-08 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun, 12, 2021
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6WM8
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6WKB
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6BAX
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6DD4
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | | 分子名称: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | 著者 | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-05-09 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor
To Be Published
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6DHS
 | | Structure of hnRNP H qRRM1,2 | | 分子名称: | Heterogeneous nuclear ribonucleoprotein H | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2018-05-21 | | 公開日 | 2018-09-12 | | 最終更新日 | 2019-12-18 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Differential Conformational Dynamics Encoded by the Inter-qRRM linker of hnRNP H.
J. Am. Chem. Soc., 2018
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6CIT
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6CPG
 | | Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation | | 分子名称: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, Aurora kinase A, Monobody | | 著者 | Otten, R, Kutter, S, Zorba, A, Padua, R.A.P, Koide, A, Koide, S, Kern, D. | | 登録日 | 2018-03-13 | | 公開日 | 2018-06-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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6CBI
 | | PCNA in complex with inhibitor | | 分子名称: | GLY-ARG-LYS-ARG-ARG-GLN-DAB-SER-MET-THR-GLU-PHE-TYR-HIS, Proliferating cell nuclear antigen, SULFATE ION | | 著者 | Bruning, J.B, Wegener, K.L. | | 登録日 | 2018-02-03 | | 公開日 | 2018-07-04 | | 最終更新日 | 2020-01-29 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Rational Design of a 310-Helical PIP-Box Mimetic Targeting PCNA, the Human Sliding Clamp.
Chemistry, 24, 2018
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6WC6
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6WVX
 | | Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor | | 分子名称: | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine], Bromodomain-containing protein 4 | | 著者 | Eron, S.J. | | 登録日 | 2020-05-07 | | 公開日 | 2021-09-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structural Characterization of Degrader-Induced Ternary Complexes Using Hydrogen-Deuterium Exchange Mass Spectrometry and Computational Modeling: Implications for Structure-Based Design.
Acs Chem.Biol., 16, 2021
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6X7B
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6X7C
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6XJT
 | | Crystal Structure of KPT-8602 bound to CRM1 (537-DLTVK-541 to GLCEQ) | | 分子名称: | (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide, Exportin-1, GTP-binding nuclear protein Ran, ... | | 著者 | Baumhardt, J.M, Chook, Y.M. | | 登録日 | 2020-06-24 | | 公開日 | 2021-01-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.406 Å) | | 主引用文献 | Recurrent XPO1 mutations alter pathogenesis of chronic lymphocytic leukemia.
J Hematol Oncol, 14, 2021
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6B9M
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6XJP
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6XKA
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6XEB
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6DQB
 | | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | | 分子名称: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | | 著者 | Horton, J.R, Cheng, X. | | 登録日 | 2018-06-10 | | 公開日 | 2018-11-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.791 Å) | | 主引用文献 | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
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6XVC
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | | 分子名称: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.098 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6DAI
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | 分子名称: | 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline, DIMETHYL SULFOXIDE, WD repeat-containing protein 5 | | 著者 | Phan, J, Fesik, S.W. | | 登録日 | 2018-05-01 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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6DWJ
 | | SAMHD1 Bound to Vidarabine-TP in the Catalytic Pocket | | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | 著者 | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | | 登録日 | 2018-06-26 | | 公開日 | 2018-10-24 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6BRG
 | | The SAM domain of mouse SAMHD1 is critical for its activation and regulation | | 分子名称: | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION | | 著者 | Buzovetsky, O, Tang, C, Knecht, K.M, Antonucci, J.M, Wu, L, Ji, X, Xiong, Y. | | 登録日 | 2017-11-30 | | 公開日 | 2018-02-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | The SAM domain of mouse SAMHD1 is critical for its activation and regulation.
Nat Commun, 9, 2018
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6BTA
 | | CypA Mutant - S99T C115S | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | | 著者 | Fraser, J.S, Kenner, L.R, Liu, L. | | 登録日 | 2017-12-06 | | 公開日 | 2018-04-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Rescue of conformational dynamics in enzyme catalysis by directed evolution.
Nat Commun, 9, 2018
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6BW3
 | | Crystal structure of RBBP4 in complex with PRDM3 N-terminal peptide | | 分子名称: | Histone-binding protein RBBP4, MDS1 and EVI1 complex locus protein MDS1, UNKNOWN ATOM OR ION | | 著者 | Ivanochko, D, Halabelian, L, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | 登録日 | 2017-12-14 | | 公開日 | 2017-12-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Direct interaction between the PRDM3 and PRDM16 tumor suppressors and the NuRD chromatin remodeling complex.
Nucleic Acids Res., 47, 2019
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