7SJ6
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![BU of 7sj6 by Molmil](/molmil-images/mine/7sj6) | T4 Lysozyme L99A/M102H with 1,2-Azaborine bound | 分子名称: | 1,2-dihydro-1,2-azaborinine, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... | 著者 | Yao, L, Wirth, J. | 登録日 | 2021-10-16 | 公開日 | 2022-10-26 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | T4 Lysozyme L99A/M102H with 1,2-Azaborine bound to be published
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6ODB
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![BU of 6odb by Molmil](/molmil-images/mine/6odb) | Crystal structure of HDAC8 in complex with compound 3 | 分子名称: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODC
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![BU of 6odc by Molmil](/molmil-images/mine/6odc) | Crystal structure of HDAC8 in complex with compound 30 | 分子名称: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODA
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![BU of 6oda by Molmil](/molmil-images/mine/6oda) | Crystal structure of HDAC8 in complex with compound 2 | 分子名称: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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7JL7
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![BU of 7jl7 by Molmil](/molmil-images/mine/7jl7) | Zebrafish Caspase N213T | 分子名称: | ASP-GLU-VAL-ASP peptide, Caspase 3, apoptosis-related cysteine protease a | 著者 | Clark, A.C, Swartz, P.D. | 登録日 | 2020-07-29 | 公開日 | 2021-01-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Remodeling hydrogen bond interactions results in relaxed specificity of Caspase-3. Biosci.Rep., 41, 2021
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8WCJ
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![BU of 8wcj by Molmil](/molmil-images/mine/8wcj) | Crystal structure of GB3 penta mutation L5V/K10H/T16S/K19E/Y33I | 分子名称: | Immunoglobulin G-binding protein G | 著者 | Qin, M.M, Chen, X.X, Zhang, X.Y, Song, X.F, Yao, L.S. | 登録日 | 2023-09-12 | 公開日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Protein Allostery Study in Cells Using NMR Spectroscopy. Anal.Chem., 96, 2024
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6M2W
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![BU of 6m2w by Molmil](/molmil-images/mine/6m2w) | Structure of RyR1 (Ca2+/Caffeine/ATP/CaM1234/CHL) | 分子名称: | 5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, ... | 著者 | Ma, R, Haji-Ghassemi, O, Ma, D, Lin, L, Samurkas, A, Van Petegem, F, Yuchi, Z. | 登録日 | 2020-03-01 | 公開日 | 2020-09-02 | 最終更新日 | 2024-03-27 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Structural basis for diamide modulation of ryanodine receptor. Nat.Chem.Biol., 16, 2020
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6U4J
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![BU of 6u4j by Molmil](/molmil-images/mine/6u4j) | Crystal structure of IDH1 R132H mutant in complex with FT-2102 | 分子名称: | 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile, CHLORIDE ION, CITRATE ANION, ... | 著者 | Toms, A.V, Lin, J. | 登録日 | 2019-08-25 | 公開日 | 2020-03-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor. J.Med.Chem., 63, 2020
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6UFY
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![BU of 6ufy by Molmil](/molmil-images/mine/6ufy) | B. theta Bile Salt Hydrolase | 分子名称: | Choloylglycine hydrolase | 著者 | Seegar, T.C.M. | 登録日 | 2019-09-25 | 公開日 | 2020-02-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Development of a covalent inhibitor of gut bacterial bile salt hydrolases. Nat.Chem.Biol., 16, 2020
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3BZ3
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![BU of 3bz3 by Molmil](/molmil-images/mine/3bz3) | |
6KGC
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![BU of 6kgc by Molmil](/molmil-images/mine/6kgc) | Crystal structure of CaDoc0917(R49D)-CaCohA2 complex at pH 5.4 | 分子名称: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | 著者 | Feng, Y, Yao, X. | 登録日 | 2019-07-11 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules. Sci Adv, 6, 2020
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6KGD
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![BU of 6kgd by Molmil](/molmil-images/mine/6kgd) | Crystal structure of CaDoc0917(R49D)-CaCohA2 complex at pH 8.0 | 分子名称: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | 著者 | Feng, Y, Yao, X. | 登録日 | 2019-07-11 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules. Sci Adv, 6, 2020
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6KG9
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6KGF
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![BU of 6kgf by Molmil](/molmil-images/mine/6kgf) | Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 8.2 | 分子名称: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | 著者 | Feng, Y, Yao, X. | 登録日 | 2019-07-11 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules. Sci Adv, 6, 2020
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6KGE
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![BU of 6kge by Molmil](/molmil-images/mine/6kge) | Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 5.5 | 分子名称: | And cellulose-binding endoglucanase family 9 CelL ortholog dockerin domain, CALCIUM ION, Probably cellulosomal scaffolding protein, ... | 著者 | Feng, Y, Yao, X. | 登録日 | 2019-07-11 | 公開日 | 2020-07-08 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery and mechanism of a pH-dependent dual-binding-site switch in the interaction of a pair of protein modules. Sci Adv, 6, 2020
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6KG8
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6M4S
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![BU of 6m4s by Molmil](/molmil-images/mine/6m4s) | Crystal Structure Analysis of the cytochrome P450 CYP-Sb21 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Cytochrome P450 hydroxylase sb21, ... | 著者 | Li, F.W, Li, S.Y. | 登録日 | 2020-03-09 | 公開日 | 2021-02-03 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-guided manipulation of the regioselectivity of the cyclosporine A hydroxylase CYP-sb21 from Sebekia benihana . Synth Syst Biotechnol, 5, 2020
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6O2Z
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![BU of 6o2z by Molmil](/molmil-images/mine/6o2z) | Crystal structure of IDH1 R132H mutant in complex with compound 32 | 分子名称: | 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | 著者 | Toms, A.V, Lin, J. | 登録日 | 2019-02-25 | 公開日 | 2019-06-26 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J.Med.Chem., 62, 2019
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6O2Y
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![BU of 6o2y by Molmil](/molmil-images/mine/6o2y) | Crystal structure of IDH1 R132H mutant in complex with compound 24 | 分子名称: | 4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile, BETA-MERCAPTOETHANOL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | 著者 | Toms, A.V, Lin, J. | 登録日 | 2019-02-25 | 公開日 | 2019-06-26 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J.Med.Chem., 62, 2019
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5GWE
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![BU of 5gwe by Molmil](/molmil-images/mine/5gwe) | cytochrome P450 CREJ | 分子名称: | (4-methylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Dong, S, liu, X, Wang, X, Feng, Y. | 登録日 | 2016-09-11 | 公開日 | 2017-07-12 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8WXV
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![BU of 8wxv by Molmil](/molmil-images/mine/8wxv) | |
8WXQ
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8WXT
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8WXX
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8WXR
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![BU of 8wxr by Molmil](/molmil-images/mine/8wxr) | |