7V10
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![BU of 7v10 by Molmil](/molmil-images/mine/7v10) | Factor XIa in Complex with Compound 2d | 分子名称: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | 著者 | Shaffer, P.L, Spurlino, J, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.798 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7UKK
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7UJU
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![BU of 7uju by Molmil](/molmil-images/mine/7uju) | Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-03-31 | 公開日 | 2022-10-05 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain. Commun Biol, 5, 2022
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7UJ9
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7UJG
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7UVJ
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![BU of 7uvj by Molmil](/molmil-images/mine/7uvj) | Rationally Designed ED1 Epitope-Scaffold Immunogen for SARS-CoV-2 | 分子名称: | ACETATE ION, Apolipoprotein E, DI(HYDROXYETHYL)ETHER, ... | 著者 | Yennawar, N.H, Vishweshwaraiah, Y.L, Dokholyan, N.V. | 登録日 | 2022-05-02 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Adaptation-proof SARS-CoV-2 vaccine design. Adv Funct Mater, 32, 2022
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7VEC
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4S2D
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![BU of 4s2d by Molmil](/molmil-images/mine/4s2d) | Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Kovalevsky, A.Y, Wan, Q, Langan, P. | 登録日 | 2015-01-20 | 公開日 | 2015-09-23 | 最終更新日 | 2019-12-25 | 実験手法 | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4S2F
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![BU of 4s2f by Molmil](/molmil-images/mine/4s2f) | Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 4.4 | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Kovalevsky, A, Wan, Q, Langan, P. | 登録日 | 2015-01-20 | 公開日 | 2015-09-23 | 最終更新日 | 2019-12-25 | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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7VNA
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![BU of 7vna by Molmil](/molmil-images/mine/7vna) | drosophlia AHR PAS-B domain | 分子名称: | Ahr homolog spineless | 著者 | Dai, S.Y. | 登録日 | 2021-10-10 | 公開日 | 2022-04-13 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.597 Å) | 主引用文献 | Structural insight into the ligand binding mechanism of aryl hydrocarbon receptor. Nat Commun, 13, 2022
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7VNH
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4R64
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![BU of 4r64 by Molmil](/molmil-images/mine/4r64) | Binary complex crystal structure of E295K mutant of DNA polymerase Beta | 分子名称: | DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(P*GP*TP*CP*GP*G)-3'), ... | 著者 | Batra, V.K, Beard, W.A, Wilson, S.H. | 登録日 | 2014-08-22 | 公開日 | 2014-10-08 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Substrate-induced DNA Polymerase beta Activation. J.Biol.Chem., 289, 2014
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7VHY
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7VI0
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![BU of 7vi0 by Molmil](/molmil-images/mine/7vi0) | Crystal structure of EP300 HAT domain in complex with compound 11 | 分子名称: | (4S)-N-(3H-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-1,1-bis(oxidanylidene)-1,3-thiazolidine-4-carboxamide, Histone acetyltransferase p300, ZINC ION | 著者 | Takahashi, M, Hanzawa, H. | 登録日 | 2021-09-24 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of EP300/CBP histone acetyltransferase inhibitors through scaffold hopping of 1,4-oxazepane ring. Bioorg.Med.Chem.Lett., 66, 2022
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4R66
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![BU of 4r66 by Molmil](/molmil-images/mine/4r66) | Ternary complex crystal structure of E295K mutant of DNA polymerase Beta | 分子名称: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | 著者 | Batra, V.K, Beard, W.A, Wilson, S.H. | 登録日 | 2014-08-22 | 公開日 | 2014-10-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Substrate-induced DNA Polymerase beta Activation. J.Biol.Chem., 289, 2014
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7XI6
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![BU of 7xi6 by Molmil](/molmil-images/mine/7xi6) | Crystal structure of C56 from pSSVi | 分子名称: | C56 | 著者 | Zhang, Z.F, Ren, Y, Chen, Y.Y, Zhang, X.W, Dong, Y.H, Gong, Y, Cao, P, Huang, L. | 登録日 | 2022-04-12 | 公開日 | 2023-04-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Characterization of the AbrB-like protein C56 conserved in a novel family of integrated genetic elements in Sulfolobales To Be Published
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4QXK
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![BU of 4qxk by Molmil](/molmil-images/mine/4qxk) | Joint X-ray/neutron structure of PKGIbeta in complex with cGMP | 分子名称: | CYCLIC GUANOSINE MONOPHOSPHATE, SODIUM ION, cGMP-dependent protein kinase 1 | 著者 | Kim, C, Gerlits, O, Kovalevsky, A, Huang, G.Y. | 登録日 | 2014-07-21 | 公開日 | 2014-11-12 | 最終更新日 | 2024-02-28 | 実験手法 | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | 主引用文献 | Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design. Biochemistry, 53, 2014
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7Y37
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4PH3
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![BU of 4ph3 by Molmil](/molmil-images/mine/4ph3) | N-terminal domain of the capsid protein from bovine leukaemia virus (with no beta-hairpin) | 分子名称: | BLV capsid, GLYCEROL, IODIDE ION | 著者 | Trajtenberg, F, Obal, G, Pritsch, O, Buschiazzo, A. | 登録日 | 2014-05-03 | 公開日 | 2015-06-10 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | STRUCTURAL VIROLOGY. Conformational plasticity of a native retroviral capsid revealed by x-ray crystallography. Science, 349, 2015
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7Y6M
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4PTT
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![BU of 4ptt by Molmil](/molmil-images/mine/4ptt) | Crystal Structure of anti-23F strep Fab C05 | 分子名称: | ACETATE ION, Antibody pn132p2C05, heavy chain, ... | 著者 | Bryson, S, Risnes, L, Damgupta, S, Thomson, C.A, Smith, K, Schrader, J.W, Pai, E.F. | 登録日 | 2014-03-11 | 公開日 | 2015-03-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structures of Preferred Human IgV Genes-Based Protective Antibodies Identify How Conserved Residues Contact Diverse Antigens and Assign Source of Specificity to CDR3 Loop Variation. J. Immunol., 196, 2016
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4S2H
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![BU of 4s2h by Molmil](/molmil-images/mine/4s2h) | Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 8.5 | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Kovalevsky, A, Wan, Q, Langan, P. | 登録日 | 2015-01-20 | 公開日 | 2015-09-23 | 最終更新日 | 2019-12-25 | 実験手法 | NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4RV3
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![BU of 4rv3 by Molmil](/molmil-images/mine/4rv3) | Crystal structure of a pentafluoro-Phe incorporated Phosphatidylinositol-specific phospholipase C (H258X)from Staphylococcus aureus | 分子名称: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 1-phosphatidylinositol phosphodiesterase, ACETATE ION | 著者 | He, T, Gershenson, A, Eyles, S.J, Gao, J, Roberts, M.F. | 登録日 | 2014-11-24 | 公開日 | 2015-07-01 | 最終更新日 | 2018-08-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fluorinated Aromatic Amino Acids Distinguish Cation-pi Interactions from Membrane Insertion. J.Biol.Chem., 290, 2015
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8BO3
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![BU of 8bo3 by Molmil](/molmil-images/mine/8bo3) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | 分子名称: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | 登録日 | 2022-11-14 | 公開日 | 2023-09-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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7MCC
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![BU of 7mcc by Molmil](/molmil-images/mine/7mcc) | Crystal structure of an AI-designed TIM-barrel F2C | 分子名称: | AI-designed TIM-barrel F2C, SULFATE ION | 著者 | Mathews, I.I, Anand-Achim, N, Perez, C.P, Huang, P.S. | 登録日 | 2021-04-02 | 公開日 | 2022-01-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Protein sequence design with a learned potential. Nat Commun, 13, 2022
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