5BYY
 
 | | ERK5 IN COMPLEX WITH SMALL MOLECULE | | 分子名称: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Mitogen-activated protein kinase 7 | | 著者 | Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D. | | 登録日 | 2015-06-11 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
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6YNK
 | | Crystal structure of YTHDC1 with compound DHU_DC1_068 | | 分子名称: | 6-[[furan-2-ylmethyl(methyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | 著者 | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | 登録日 | 2020-04-13 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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5BZ2
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6YNN
 | | Crystal structure of YTHDC1 with compound DHU_DC1_135 | | 分子名称: | 6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione, SULFATE ION, YTHDC1 | | 著者 | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | 登録日 | 2020-04-14 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Atomistic and Thermodynamic Analysis of N6-Methyladenosine (m 6 A) Recognition by the Reader Domain of YTHDC1.
J Chem Theory Comput, 17, 2021
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6YM0
 | | Crystal structure of the SARS-CoV-2 receptor binding domain in complex with CR3022 Fab (crystal form 1) | | 分子名称: | Spike glycoprotein, heavy chain, light chain | | 著者 | Huo, J, Zhao, Y, Ren, J, Zhou, D, Ginn, H.M, Fry, E.E, Owens, R, Stuart, D.I. | | 登録日 | 2020-04-07 | | 公開日 | 2020-04-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (4.36 Å) | | 主引用文献 | Neutralization of SARS-CoV-2 by Destruction of the Prefusion Spike.
Cell Host Microbe, 28, 2020
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6LIH
 | | BRD4 BD1 bound with compound 10 | | 分子名称: | (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4 | | 著者 | Xiong, B, Cao, D. | | 登録日 | 2019-12-11 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.62030542 Å) | | 主引用文献 | BRD4 BD1 bound with compound 10
To Be Published
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5C0K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | | 分子名称: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-12 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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6YNJ
 | | Crystal structure of YTHDC1 with compound DHU_DC1_046 | | 分子名称: | (2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine, SULFATE ION, YTHDC1 | | 著者 | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | 登録日 | 2020-04-13 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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6YNM
 | | Crystal structure of YTHDC1 with compound DHU_DC1_096 | | 分子名称: | 1-[(2~{R},5~{S})-2-(3-chlorophenyl)-5-methyl-morpholin-4-yl]-3-methoxy-propan-2-ol, SULFATE ION, YTHDC1 | | 著者 | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | 登録日 | 2020-04-14 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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6L84
 | | Complex of DNA polymerase IV and D-DNA duplex | | 分子名称: | CALCIUM ION, DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*CP*C)-3'), DNA (5'-D(P*CP*GP*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ... | | 著者 | Chung, H.S, An, J, Hwang, D. | | 登録日 | 2019-11-04 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.602 Å) | | 主引用文献 | The crystal structure of a natural DNA polymerase complexed with mirror DNA.
Chem.Commun.(Camb.), 56, 2020
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6YQT
 | | CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE | | 分子名称: | 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Alterio, V, De Simone, G, Esposito, D. | | 登録日 | 2020-04-18 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56, 2020
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2WJ8
 | | Respiratory Syncitial Virus RiboNucleoProtein | | 分子名称: | BORATE ION, NUCLEOPROTEIN, RNA (5'-R(*CP*CP*CP*CP*CP*C)-3') | | 著者 | Tawar, R.G, Duquerroy, S, Vonrhein, C, Varela, P.F, Damier-Piolle, L, Castagne, N, MacLellan, K, Bedouelle, H, Bricogne, G, Bhella, D, Eleouet, J, Rey, F.A. | | 登録日 | 2009-05-25 | | 公開日 | 2009-12-08 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.29 Å) | | 主引用文献 | Crystal Structure of a Nucleocapsid-Like Nucleoprotein-RNA Complex of Respiratory Syncytial Virus
Science, 326, 2009
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6LIM
 | | BRD4-BD1 bound with compound 40 | | 分子名称: | (3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4 | | 著者 | Xiong, B, Cao, D, Li, Y. | | 登録日 | 2019-12-12 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.75909507 Å) | | 主引用文献 | BRD4-BD1 bound with compound 40
To Be Published
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6L62
 | | Neutralization mechanism of a monoclonal antibody targeting a porcine circovirus type 2 Cap protein conformational epitope | | 分子名称: | Capsid protein, Heavy chain of Fab fragment, Light chain of Fab fragment | | 著者 | Sun, Z, Huang, L, Xia, D, Wei, Y, Sun, E, Zhu, H, Bian, H, Wu, H, Feng, L, Wang, J, Liu, C. | | 登録日 | 2019-10-25 | | 公開日 | 2020-02-12 | | 最終更新日 | 2020-04-29 | | 実験手法 | ELECTRON MICROSCOPY (7.2 Å) | | 主引用文献 | Neutralization Mechanism of a Monoclonal Antibody Targeting a Porcine Circovirus Type 2 Cap Protein Conformational Epitope.
J.Virol., 94, 2020
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6Y1G
 | | Photoconverted HcRed in its optoacoustic state | | 分子名称: | 1,2-ETHANEDIOL, GFP-like non-fluorescent chromoprotein | | 著者 | Janowski, R, Fuenzalida-Werner, J.P, Mishra, K, Stiel, A.C, Niessing, D. | | 登録日 | 2020-02-12 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Challenging a Preconception: Optoacoustic Spectrum Differs from the Optical Absorption Spectrum of Proteins and Dyes for Molecular Imaging.
Anal.Chem., 92, 2020
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2WHX
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6L9H
 | | The Human Telomeric Nucleosome Displays Distinct Structural and Dynamic Properties | | 分子名称: | Histone H2A type 1-B/E, Histone H2B type 1-K, Histone H3.1, ... | | 著者 | Soman, A, Liew, C.W, Teo, H.L, Berezhnoy, N, Korolev, N, Rhodes, D, Nordenskiold, L. | | 登録日 | 2019-11-10 | | 公開日 | 2020-04-22 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The human telomeric nucleosome displays distinct structural and dynamic properties.
Nucleic Acids Res., 48, 2020
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6LA9
 | | 349 bp di-nucleosome harboring cohesive DNA termini assembled with linker histone H1.0 (high cryoprotectant) | | 分子名称: | CALCIUM ION, DNA (349-MER), Histone H1.0, ... | | 著者 | Adhireksan, Z, Sharma, D, Lee, P.L, Davey, C.A. | | 登録日 | 2019-11-12 | | 公開日 | 2020-10-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | | 主引用文献 | Near-atomic resolution structures of interdigitated nucleosome fibres.
Nat Commun, 11, 2020
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6YD9
 | | Ecoli GyrB24 with inhibitor 16a | | 分子名称: | 1,2-ETHANEDIOL, DNA gyrase subunit B, N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide | | 著者 | Barancokova, M, Skok, Z, Benek, O, Cruz, C.D, Tammela, P, Tomasic, T, Zidar, N, Masic, L.P, Zega, A, Stevenson, C.E.M, Mundy, J, Lawson, D.M, Maxwell, A.M, Kikelj, D, Ilas, J. | | 登録日 | 2020-03-20 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Exploring the Chemical Space of Benzothiazole-Based DNA Gyrase B Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6LDM
 | | Structural basis of G-quadruplex DNA recognition by the yeast telomeric protein Rap1 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA-binding protein RAP1, G-guadruplex DNA, ... | | 著者 | Traczyk, A, Gill, D.J, Chong, W.L, Rhodes, D. | | 登録日 | 2019-11-22 | | 公開日 | 2020-03-18 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural basis of G-quadruplex DNA recognition by the yeast telomeric protein Rap1.
Nucleic Acids Res., 48, 2020
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6V2N
 | | Crystal structure of E. coli phosphoenolpyruvate carboxykinase mutant Lys254Ser | | 分子名称: | ACETATE ION, CALCIUM ION, Phosphoenolpyruvate carboxykinase (ATP) | | 著者 | Sokaribo, A.S, Cotelesage, J.H, Novakovski, B, Goldie, H, Sanders, D. | | 登録日 | 2019-11-25 | | 公開日 | 2019-12-25 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Kinetic and structural analysis of Escherichia coli phosphoenolpyruvate carboxykinase mutants.
Biochim Biophys Acta Gen Subj, 1864, 2020
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6UQ2
 | | RNA polymerase II elongation complex with dG in state 1 | | 分子名称: | DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB2, ... | | 著者 | Oh, J, Wang, D. | | 登録日 | 2019-10-18 | | 公開日 | 2020-06-10 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | RNA polymerase II stalls on oxidative DNA damage via a torsion-latch mechanism involving lone pair-pi and CH-pi interactions.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6LHI
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH | | 分子名称: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-12-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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6V67
 | | Apo Structure of the De Novo PD-1 Binding Miniprotein GR918.2 | | 分子名称: | PD-1 Binding Miniprotein GR918.2 | | 著者 | Bick, M.J, Bryan, C.M, Baker, D, Dimaio, F, Kang, A. | | 登録日 | 2019-12-04 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Computational design of a synthetic PD-1 agonist.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6Y6B
 | | Crystal structure of human 14-3-3 gamma in complex with CaMKK2 14-3-3 binding motif Ser100 and 16-OMe-Fusicoccin H | | 分子名称: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol, 14-3-3 protein gamma, Calcium/calmodulin-dependent protein kinase kinase 2 | | 著者 | Lentini Santo, D, Obsilova, V, Obsil, T. | | 登録日 | 2020-02-26 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.08 Å) | | 主引用文献 | Stabilization of Protein-Protein Interactions between CaMKK2 and 14-3-3 by Fusicoccins.
Acs Chem.Biol., 15, 2020
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