8S0H
 
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-14 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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9GQK
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,5)-(E)-OH | | 分子名称: | (2~{S},9~{S},12~{R},13~{S},14~{E},18~{S})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Spiske, M, Hausch, F. | | 登録日 | 2024-09-09 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Conformationally Restricted Macrocycles as Improved FKBP51 Inhibitors Enabled by Systematic Linker Derivatization.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7ZWT
 | | Crystal structure of human BCL6 BTB domain in complex with compound 14 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide, B-cell lymphoma 6 protein, ... | | 著者 | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2022-05-19 | | 公開日 | 2022-11-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7TXH
 | | Human MRas Q71R in complex with human Shoc2 LRR domain M173I and human PP1Ca | | 分子名称: | GLYCEROL, Leucine-rich repeat protein SHOC-2, MAGNESIUM ION, ... | | 著者 | Hauseman, Z.J, Viscomi, J, Dhembi, A, Clark, K, King, D.A, Fodor, M. | | 登録日 | 2022-02-09 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structure of the MRAS-SHOC2-PP1C phosphatase complex.
Nature, 609, 2022
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9GPT
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/k | | 分子名称: | 3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-quinone, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Buffa, V, Walz, C, Hausch, F. | | 登録日 | 2024-09-09 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Conformational Plasticity and Binding Affinity Enhancement Controlled by Linker Derivatization in Macrocycles.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7ZWW
 | | Crystal structure of human BCL6 BTB domain in complex with compound 18 | | 分子名称: | 1,2-ETHANEDIOL, 1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one, B-cell lymphoma 6 protein | | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2022-05-19 | | 公開日 | 2022-11-16 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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9DU7
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9GQE
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-H2 | | 分子名称: | (2~{S},9~{S})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),22,24-triene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Spiske, M, Hausch, F. | | 登録日 | 2024-09-09 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Conformationally Restricted Macrocycles as Improved FKBP51 Inhibitors Enabled by Systematic Linker Derivatization.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7CXH
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4RUX
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9AWX
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 1-(1-(imidazo[1,5-a]pyrazin-8-yl)azetidin-3-yl)-3-(2-(6-methyl-4-(3-methyl-3-phenylpyrrolidin-1-yl)-2-oxopyridin-1(2H)-yl)ethyl)urea | | 分子名称: | H9 Immunoglobulin Light Chain, N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea, PHOSPHATE ION | | 著者 | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | 登録日 | 2024-03-05 | | 公開日 | 2024-12-18 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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6RSX
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7CXI
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6GL2
 | | Structure of ZgEngAGH5_4 wild type at 1.2 Angstrom resolution | | 分子名称: | Endoglucanase, family GH5, IMIDAZOLE | | 著者 | Dorival, J, Ruppert, S, Gunnoo, M, Orlowski, A, Chapelais, M, Dabin, J, Labourel, A, Thompson, D, Michel, G, Czjzek, M, Genicot, S. | | 登録日 | 2018-05-22 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | The laterally acquired GH5ZgEngAGH5_4from the marine bacteriumZobellia galactanivoransis dedicated to hemicellulose hydrolysis.
Biochem. J., 475, 2018
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8IZF
 | | Cryo-EM structure of the Lac1-Lip1 (Lip1-S74F) complex | | 分子名称: | (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, Ceramide synthase LAC1, Ceramide synthase subunit LIP1 | | 著者 | Xie, T, Fang, Q, Gong, X. | | 登録日 | 2023-04-07 | | 公開日 | 2023-12-13 | | 最終更新日 | 2025-07-23 | | 実験手法 | ELECTRON MICROSCOPY (3.85 Å) | | 主引用文献 | Structure and mechanism of a eukaryotic ceramide synthase complex.
Embo J., 42, 2023
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8OX6
 | | Cryo-EM structure of ATP8B1-CDC50A in E1P conformation | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cell cycle control protein 50A, MAGNESIUM ION, ... | | 著者 | Dieudonne, T, Kummerer, F, Juknaviciute Laursen, M, Stock, C, Kock Flygaard, R, Khalid, S, Lenoir, G, Lyons, J.A, Lindorff-Larsen, K, Nissen, P. | | 登録日 | 2023-05-01 | | 公開日 | 2023-11-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (2.39 Å) | | 主引用文献 | Activation and substrate specificity of the human P4-ATPase ATP8B1.
Nat Commun, 14, 2023
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5A6O
 | | Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) | | 分子名称: | DEATH-ASSOCIATED PROTEIN KINASE 3, GLYCEROL, S-1,2-PROPANEDIOL | | 著者 | Rodrigues, T, Reker, D, Welin, M, Caldera, M, Brunner, C, Gabernet, G, Schneider, P, Walse, B, Schneider, G. | | 登録日 | 2015-06-30 | | 公開日 | 2015-10-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | De Novo Fragment Design for Drug Discovery and Chemical Biology.
Angew.Chem.Int.Ed.Engl., 54, 2015
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5MAT
 | | Structure of human Sirtuin 2 in complex with a selective thienopyrimidinone based inhibitor | | 分子名称: | (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, HEXAETHYLENE GLYCOL, NAD-dependent protein deacetylase sirtuin-2, ... | | 著者 | Moniot, S, Steegborn, C. | | 登録日 | 2016-11-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.069 Å) | | 主引用文献 | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket.
J. Med. Chem., 60, 2017
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9GKG
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9GPK
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/j | | 分子名称: | 2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Walz, C, Buffa, V, Hausch, F. | | 登録日 | 2024-09-09 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Conformational Plasticity and Binding Affinity Enhancement Controlled by Linker Derivatization in Macrocycles.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9GQH
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,8)-(E)-OH | | 分子名称: | (2~{S},9~{S},12~{R},13~{R},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Spiske, M, Hausch, F. | | 登録日 | 2024-09-09 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Conformationally Restricted Macrocycles as Improved FKBP51 Inhibitors Enabled by Systematic Linker Derivatization.
Angew.Chem.Int.Ed.Engl., 64, 2025
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8A4Y
 | | SARS-CoV-2 non-structural protein-1 (nsp1) in complex with N-(2,3-dihydro-1H-inden-5-yl)acetamide | | 分子名称: | Host translation inhibitor nsp1, N-(2,3-dihydro-1H-inden-5-yl)acetamide | | 著者 | Borsatto, A, Galdadas, I, Ma, S, Damfo, S, Haider, S, Kozielski, F, Estarellas, C, Gervasio, F.L. | | 登録日 | 2022-06-13 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.099 Å) | | 主引用文献 | Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other beta-coronaviruses by simulations and crystallography.
Elife, 11, 2022
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9GQJ
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,8)-(E)-OH | | 分子名称: | (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12-methyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Spiske, M, Hausch, F. | | 登録日 | 2024-09-09 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Conformationally Restricted Macrocycles as Improved FKBP51 Inhibitors Enabled by Systematic Linker Derivatization.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6E1H
 | | Structure of 2:1 human Ptch1-Shh-N complex | | 分子名称: | CALCIUM ION, PALMITIC ACID, Protein patched homolog 1, ... | | 著者 | Qi, X, Li, X. | | 登録日 | 2018-07-09 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Two Patched molecules engage distinct sites on Hedgehog yielding a signaling-competent complex.
Science, 362, 2018
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9AWY
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 3-(2-(4-(3-ethyl-3-phenylpyrrolidin-1-yl)-6-methyl-2-oxopyridin-1(2H)-yl)ethyl)-8-(imidazo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decan-2-one | | 分子名称: | 3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | 著者 | Lederberg, O.L, Kelly, J.W, Yan, N.L, Wilson, I.A, Stanfield, R.L. | | 登録日 | 2024-03-05 | | 公開日 | 2024-12-18 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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