6YUH
 
 | | Crystal structure of SMYD3 with diperodon R enantiomer bound to allosteric site | | 分子名称: | Diperodon, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | | 著者 | Cederfelt, D, Talibov, V.O, Dobritzsch, D, Danielson, U.H. | | 登録日 | 2020-04-27 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase.
Chembiochem, 22, 2021
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5CYI
 | | CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300) | | 分子名称: | 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2 | | 著者 | Anscombe, E, Meschini, E, Vidal, R.M, Martin, M.P, Staunton, D, Geitmann, M, Danielson, U.H, Stanley, W.A, Wang, L.Z, Reuillon, T, Golding, B.T, Cano, C, Newell, D.R, Noble, M.E.M, Wedge, S.R, Endicott, J.A, Griffin, R.J. | | 登録日 | 2015-07-30 | | 公開日 | 2015-09-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification and Characterization of an Irreversible Inhibitor of CDK2.
Chem.Biol., 22, 2015
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7NDV
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001888. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[4-(trifluoromethyl)phenoxy]piperidine, Acetylcholine-binding protein, ... | | 著者 | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | 登録日 | 2021-02-02 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor
RSC Advances, 11, 2021
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7NDP
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001856. | | 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, 6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one, ... | | 著者 | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | 登録日 | 2021-02-02 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor.
Rsc Adv, 11, 2021
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7BJ1
 | | Crystal structure of SMYD3 with diperodon S enantiomer bound to allosteric site | | 分子名称: | ACETATE ION, Diperodon (S-enantiomer), GLYCEROL, ... | | 著者 | Talibov, V.O, Cederfelt, D, Dobritzsch, D, Danielson, U.H. | | 登録日 | 2021-01-13 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
Chembiochem, 22, 2021
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5AFH
 | | alpha7-AChBP in complex with lobeline | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFK
 | | alpha7-AChBP in complex with lobeline and fragment 2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.381 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFL
 | | alpha7-AChBP in complex with lobeline and fragment 3 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.385 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFN
 | | alpha7-AChBP in complex with lobeline and fragment 5 | | 分子名称: | (4R)-4-(2-phenylethyl)pyrrolidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.149 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFJ
 | | alpha7-AChBP in complex with lobeline and fragment 1 | | 分子名称: | (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5AFM
 | | alpha7-AChBP in complex with lobeline and fragment 4 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide, ACETYLCHOLINE-BINDING PROTEIN, ... | | 著者 | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | 登録日 | 2015-01-22 | | 公開日 | 2015-05-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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8BBR
 | | Determination of the structure of active tyrosinase from bacterium Verrucomicrobium spinosum | | 分子名称: | COPPER (II) ION, Core tyrosinase, SULFATE ION | | 著者 | Fekry, M, Dave, K, Badgujar, D, Aurelius, O, Hamnevik, E, Dobritzsch, D, Danielson, H. | | 登録日 | 2022-10-14 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | The Crystal Structure of Tyrosinase from Verrucomicrobium spinosum Reveals It to Be an Atypical Bacterial Tyrosinase.
Biomolecules, 13, 2023
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8BBQ
 | | Determination of the structure of active tyrosinase from bacterium Verrucomicrobium spinosum | | 分子名称: | COPPER (II) ION, Core tyrosinase, GLYCEROL, ... | | 著者 | Fekry, M, Dave, K, Badgujar, D, Aurelius, O, Hamnevik, E, Dobritzsch, D, Danielson, H. | | 登録日 | 2022-10-14 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | The Crystal Structure of Tyrosinase from Verrucomicrobium spinosum Reveals It to Be an Atypical Bacterial Tyrosinase.
Biomolecules, 13, 2023
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6S35
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3I5K
 | | Crystal structure of the NS5B polymerase from Hepatitis C Virus (HCV) strain JFH1 | | 分子名称: | PHOSPHATE ION, RNA-directed RNA polymerase | | 著者 | Simister, P.C, Schmitt, M, Lohmann, V, Bressanelli, S. | | 登録日 | 2009-07-05 | | 公開日 | 2009-09-22 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural and functional analysis of hepatitis C virus strain JFH1 polymerase
J.Virol., 83, 2009
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6ZRB
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2YME
 | | Crystal structure of a mutant binding protein (5HTBP-AChBP) in complex with granisetron | | 分子名称: | 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, ... | | 著者 | Kesters, D, Thompson, A.J, Brams, M, Elk, R.v, Spurny, R, Geitmann, M, Villalgordo, J.M, Guskov, A, Danielson, U.H, Lummis, S.C.R, Smit, A.B, Ulens, C. | | 登録日 | 2012-10-09 | | 公開日 | 2012-12-26 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural Basis of Ligand Recognition in 5-Ht3 Receptors.
Embo Rep., 14, 2013
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2YMD
 | | Crystal structure of a mutant binding protein (5HTBP-AChBP) in complex with serotonin (5-hydroxytryptamine) | | 分子名称: | GLYCEROL, PHOSPHATE ION, SEROTONIN, ... | | 著者 | Kesters, D, Thompson, A.J, Brams, M, Elk, R.v, Spurny, R, Geitmann, M, Villalgordo, J.M, Guskov, A, Danielson, U.H, Lummis, S.C.R, Smit, A.B, Ulens, C. | | 登録日 | 2012-10-09 | | 公開日 | 2012-12-12 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structural Basis of Ligand Recognition in 5-Ht(3) Receptors.
Embo Rep., 14, 2013
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8PT4
 | | beta-Ureidopropionase tetramer | | 分子名称: | Beta-ureidopropionase | | 著者 | Cederfelt, D, Dobritzsch, D. | | 登録日 | 2023-07-13 | | 公開日 | 2024-01-10 | | 実験手法 | ELECTRON MICROSCOPY (3.33 Å) | | 主引用文献 | The Allosteric Regulation of Beta-Ureidopropionase Depends on Fine-Tuned Stability of Active-Site Loops and Subunit Interfaces.
Biomolecules, 13, 2023
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7QBB
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7NBT
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | | 分子名称: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Talibov, V.O. | | 登録日 | 2021-01-27 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7NEO
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7O46
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1G35
 | | CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024 | | 分子名称: | 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | | 著者 | Lindberg, J, Unge, T. | | 登録日 | 2000-10-23 | | 公開日 | 2001-06-06 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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1G2K
 | | HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047 | | 分子名称: | 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN | | 著者 | Lindberg, J, Unge, T. | | 登録日 | 2000-10-20 | | 公開日 | 2001-06-01 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
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