6WSJ
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6WHQ
| Histone deacetylases complex with peptide macrocycles | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | 登録日 | 2020-04-08 | 公開日 | 2021-04-21 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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6WHZ
| Histone deacetylases complex with peptide macrocycles | 分子名称: | Histone deacetylase 2, SODIUM ION, TETRAETHYLENE GLYCOL, ... | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | 登録日 | 2020-04-08 | 公開日 | 2021-04-21 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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6WI3
| Histone deacetylases complex with peptide macrocycles | 分子名称: | (SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ... | 著者 | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | 登録日 | 2020-04-08 | 公開日 | 2021-04-21 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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5TA2
| Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A | 分子名称: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | 登録日 | 2016-09-09 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5TA4
| Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | 分子名称: | 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | 登録日 | 2016-09-09 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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8VHE
| Crystal Structure of Human IDH1 R132Q in Complex with NADPH-TCEP Adduct | 分子名称: | 3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid, CALCIUM ION, CHLORIDE ION, ... | 著者 | Mealka, M, Sohl, C.D, Huxford, T. | 登録日 | 2023-12-31 | 公開日 | 2024-04-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
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8VHB
| Crystal Structure of Human IDH1 R132Q in complex with NADPH and Alpha-Ketoglutarate | 分子名称: | (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid, 2-OXOGLUTARIC ACID, CALCIUM ION, ... | 著者 | Mealka, M, Sohl, C.D, Huxford, T. | 登録日 | 2023-12-31 | 公開日 | 2024-04-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
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8VH9
| Crystal Structure of Human IDH1 R132Q in complex with NADPH | 分子名称: | CITRIC ACID, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | 著者 | Mealka, M, Sohl, C.D, Huxford, T. | 登録日 | 2023-12-31 | 公開日 | 2024-04-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
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8VHD
| Crystal Structure of Human IDH1 R132Q in complex with NADPH and Isocitrate | 分子名称: | CALCIUM ION, GLYCEROL, IODIDE ION, ... | 著者 | Mealka, M, Sohl, C.D, Huxford, T. | 登録日 | 2023-12-31 | 公開日 | 2024-04-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
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8VHC
| Crystal Structure of Human IDH1 R132Q in complex with NADPH | 分子名称: | GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Mealka, M, Sohl, C.D, Huxford, T. | 登録日 | 2023-12-31 | 公開日 | 2024-04-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
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8VHA
| Crystal Structure of Human IDH1 R132Q in complex with NADPH and Alpha-Ketoglutarate | 分子名称: | (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid, 2-OXOGLUTARIC ACID, CALCIUM ION, ... | 著者 | Mealka, M, Sohl, C.D, Huxford, T. | 登録日 | 2023-12-31 | 公開日 | 2024-04-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms. Nat Commun, 15, 2024
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5T9U
| Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A | 分子名称: | 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | 登録日 | 2016-09-09 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.301 Å) | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5T9Z
| Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A | 分子名称: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | 登録日 | 2016-09-09 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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6ZIV
| Crystal structure of a Beta-glucosidase from Alicyclobacillus acidiphilus | 分子名称: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-glucosidase, ... | 著者 | Gourlay, L.J. | 登録日 | 2020-06-26 | 公開日 | 2020-07-29 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Producing natural vanilla extract from green vanilla beans using a beta-glucosidase from Alicyclobacillus acidiphilus. J.Biotechnol., 329, 2021
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4WZV
| Crystal structure of a hydroxamate based inhibitor EN140 in complex with the MMP-9 catalytic domain | 分子名称: | (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide, 1,2-ETHANEDIOL, AZIDE ION, ... | 著者 | Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Dive, V, Rossello, A. | 登録日 | 2014-11-20 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity. J.Med.Chem., 58, 2015
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4XCT
| Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain. | 分子名称: | (2S,3S)-butane-2,3-diol, (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide, 1,2-ETHANEDIOL, ... | 著者 | Stura, E.A, Tepshi, L, Nuti, E, Dive, V, Cassar-Lajeunesse, E, Vera, L, Rossello, A. | 登録日 | 2014-12-18 | 公開日 | 2015-04-22 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity. J.Med.Chem., 58, 2015
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6UFA
| S4 symmetric peptide design number 1, Tim zinc-bound form | 分子名称: | S4-1, Tim, Zinc-bound form, ... | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-24 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (0.77 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UG2
| C2 symmetric peptide design number 1, Zappy, crystal form 2 | 分子名称: | C2-1, Zappy, crystal form 2, ... | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-25 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF4
| S2 symmetric peptide design number 4 crystal form 2, Pugsley | 分子名称: | S2-4, Pusgley crystal form 2 | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-23 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF9
| S4 symmetric peptide design number 1, Tim apo form | 分子名称: | S4-1, Tim apo-form, SULFATE ION | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-24 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UG6
| C3 symmetric peptide design number 1, Sporty, crystal form 2 | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, C3-1, ... | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-25 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UGB
| C3 symmetric peptide design number 2, Baby Basil | 分子名称: | C3 symmetric peptide design number 2, Baby Basil, CHLORIDE ION, ... | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-26 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UDW
| S2 symmetric peptide design number 3 crystal form 2, Lurch | 分子名称: | S2-3, Lurch crystal form 2 | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-19 | 公開日 | 2020-09-23 | 最終更新日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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6UF7
| S2 symmetric peptide design number 5, Uncle Fester | 分子名称: | S2-5, Uncle Fester | 著者 | Mulligan, V.K, Kang, C.S, Antselovich, I, Sawaya, M.R, Yeates, T.O, Baker, D. | 登録日 | 2019-09-23 | 公開日 | 2020-12-02 | 実験手法 | X-RAY DIFFRACTION (0.8 Å) | 主引用文献 | Computational design of mixed chirality peptide macrocycles with internal symmetry. Protein Sci., 29, 2020
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