4I5M
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![BU of 4i5m by Molmil](/molmil-images/mine/4i5m) | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | 分子名称: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | 著者 | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | 登録日 | 2012-11-28 | 公開日 | 2013-12-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | 主引用文献 | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
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4I5P
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![BU of 4i5p by Molmil](/molmil-images/mine/4i5p) | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | 分子名称: | (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2 | 著者 | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P. | 登録日 | 2012-11-28 | 公開日 | 2013-12-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.738 Å) | 主引用文献 | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
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4I11
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![BU of 4i11 by Molmil](/molmil-images/mine/4i11) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | 分子名称: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | 著者 | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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7S25
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![BU of 7s25 by Molmil](/molmil-images/mine/7s25) | ROCK1 IN COMPLEX WITH LIGAND G4998 | 分子名称: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | 著者 | Ganichkin, O, Harris, S.F, Steinbacher, S. | 登録日 | 2021-09-03 | 公開日 | 2022-10-05 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.337 Å) | 主引用文献 | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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7S26
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![BU of 7s26 by Molmil](/molmil-images/mine/7s26) | ROCK1 IN COMPLEX WITH LIGAND G5018 | 分子名称: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | 著者 | Ganichkin, O, Harris, S.F, Steinbacher, S. | 登録日 | 2021-09-03 | 公開日 | 2022-10-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.744 Å) | 主引用文献 | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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8E1O
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![BU of 8e1o by Molmil](/molmil-images/mine/8e1o) | Crystal structure of hTEAD2 bound to a methoxypyridine lipid pocket binder | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide, Transcriptional enhancer factor TEF-4 | 著者 | Noland, C.L, Dey, A, Zbieg, J, Crawford, J. | 登録日 | 2022-08-10 | 公開日 | 2023-08-16 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Targeting the Hippo pathway in cancers via ubiquitination dependent TEAD degradation Biorxiv, 2024
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1A3Z
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![BU of 1a3z by Molmil](/molmil-images/mine/1a3z) | REDUCED RUSTICYANIN AT 1.9 ANGSTROMS | 分子名称: | COPPER (I) ION, RUSTICYANIN | 著者 | Zhao, D, Shoham, M. | 登録日 | 1998-01-27 | 公開日 | 1998-07-29 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Rusticyanin: Extremes in acid stability and redox potential explained by the crystal structure. Biophys.J., 74, 1998
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6UYC
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![BU of 6uyc by Molmil](/molmil-images/mine/6uyc) | Crystal structure of TEAD2 bound to Compound 2 | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide, Transcriptional enhancer factor TEF-4 | 著者 | Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N. | 登録日 | 2019-11-12 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.658 Å) | 主引用文献 | Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling. Cell Rep, 31, 2020
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6UYB
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![BU of 6uyb by Molmil](/molmil-images/mine/6uyb) | Crystal structure of TEAD2 bound to Compound 1 | 分子名称: | (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | 著者 | Noland, C.L, Holden, J.K, Crawford, J.J, Zbieg, J.R, Cunningham, C.N. | 登録日 | 2019-11-12 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.543 Å) | 主引用文献 | Small Molecule Dysregulation of TEAD Lipidation Induces a Dominant-Negative Inhibition of Hippo Pathway Signaling. Cell Rep, 31, 2020
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7TYQ
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![BU of 7tyq by Molmil](/molmil-images/mine/7tyq) | TEAD2 bound to Compound 1 | 分子名称: | Transcriptional enhancer factor TEF-4, ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate | 著者 | Noland, C.L, Fong, R. | 登録日 | 2022-02-14 | 公開日 | 2023-05-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
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7TYU
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![BU of 7tyu by Molmil](/molmil-images/mine/7tyu) | TEAD2 bound to Compound 2 | 分子名称: | (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4 | 著者 | Noland, C.L, Fong, R. | 登録日 | 2022-02-14 | 公開日 | 2023-05-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
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7TYP
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![BU of 7typ by Molmil](/molmil-images/mine/7typ) | TEAD2 bound to GNE-7883 | 分子名称: | (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4 | 著者 | Noland, C.L, Fong, R. | 登録日 | 2022-02-14 | 公開日 | 2023-05-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
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1CUR
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![BU of 1cur by Molmil](/molmil-images/mine/1cur) | REDUCED RUSTICYANIN, NMR | 分子名称: | COPPER (II) ION, CU(I) RUSTICYANIN | 著者 | Botuyan, M.V, Dyson, H.J. | 登録日 | 1996-04-19 | 公開日 | 1996-11-08 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | NMR solution structure of Cu(I) rusticyanin from Thiobacillus ferrooxidans: structural basis for the extreme acid stability and redox potential. J.Mol.Biol., 263, 1996
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1FUN
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![BU of 1fun by Molmil](/molmil-images/mine/1fun) | SUPEROXIDE DISMUTASE MUTANT WITH LYS 136 REPLACED BY GLU, CYS 6 REPLACED BY ALA AND CYS 111 REPLACED BY SER (K136E, C6A, C111S) | 分子名称: | COPPER (II) ION, SULFATE ION, SUPEROXIDE DISMUTASE, ... | 著者 | Lo, T.P, Tainer, J.A, Getzoff, E.D. | 登録日 | 1998-07-23 | 公開日 | 1999-07-23 | 最終更新日 | 2021-11-03 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Computational, pulse-radiolytic, and structural investigations of lysine-136 and its role in the electrostatic triad of human Cu,Zn superoxide dismutase. Proteins, 29, 1997
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4I6H
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![BU of 4i6h by Molmil](/molmil-images/mine/4i6h) | |
4I6F
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![BU of 4i6f by Molmil](/molmil-images/mine/4i6f) | |
4I6B
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![BU of 4i6b by Molmil](/molmil-images/mine/4i6b) | |
4I0J
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![BU of 4i0j by Molmil](/molmil-images/mine/4i0j) | |
4I10
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![BU of 4i10 by Molmil](/molmil-images/mine/4i10) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I0D
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4I12
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![BU of 4i12 by Molmil](/molmil-images/mine/4i12) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 分子名称: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2018-01-24 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4I0H
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4I0G
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4HZT
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![BU of 4hzt by Molmil](/molmil-images/mine/4hzt) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION | 著者 | Yao, N, Brecht, E. | 登録日 | 2012-11-15 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I1C
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![BU of 4i1c by Molmil](/molmil-images/mine/4i1c) | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 分子名称: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-20 | 公開日 | 2013-03-06 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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