PDB: 158656 件ウェブページステータス検索Chemie searchBIRD

---

4YAX	Crystal structure of TRIM24 PHD-bromodomain complexed with N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]benzenesulfonamide (5g) 分子名称: GLYCEROL, N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide, SULFATE ION, ... 著者 Poncet-Montange, G, Palmer, W, Jones, P. 登録日 2015-02-18 公開日 2015-06-24 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
5R87	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8L	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.56 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
4YAT	Crystal structure of TRIM24 PHD-bromodomain complexed with N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-methoxybenzene-1-sulfonamide (5b) 分子名称: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide, Transcription intermediary factor 1-alpha, ZINC ION 著者 Poncet-Montange, G, Palmer, W, Jones, P. 登録日 2015-02-17 公開日 2015-06-24 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.18 Å) 主引用文献 Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
4YBT	Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1-methyl-1H-imidazole-4-sulfonamide (7l) 分子名称: DIMETHYL SULFOXIDE, N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... 著者 Poncet-Montange, G, Palmer, W, Jones, P. 登録日 2015-02-19 公開日 2015-06-24 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
4YC9	Crystal structure of TRIM24 PHD-bromodomain complexed with N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3,4-dimethoxybenzene-1-sulfonamide (8i) 分子名称: GLYCEROL, N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide, Transcription intermediary factor 1-alpha, ... 著者 Poncet-Montange, G, Palmer, W, Jones, P. 登録日 2015-02-19 公開日 2015-06-24 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
7T40	Structure of MERS 3CL protease in complex with inhibitor 10c 分子名称: (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... 著者 Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. 登録日 2021-12-09 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
7T3Z	Structure of MERS 3CL protease in complex with inhibitor 9c 分子名称: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase 著者 Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. 登録日 2021-12-09 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
7T3Y	Structure of MERS 3CL protease in complex with inhibitor 8c 分子名称: (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase 著者 Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. 登録日 2021-12-09 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
7T41	Structure of MERS 3CL protease in complex with inhibitor 14c 分子名称: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase 著者 Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. 登録日 2021-12-09 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
7B9Y	Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a 分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,24(28),25-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 著者 Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. 登録日 2020-12-15 公開日 2021-03-17 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
7BA0	Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63 分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 著者 Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. 登録日 2020-12-15 公開日 2021-03-17 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.14 Å) 主引用文献 Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
7B9Z	Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E) 分子名称: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione, Peptidyl-prolyl cis-trans isomerase FKBP5, isothiocyanate 著者 Bauder, M, Meyners, C, Purder, P, Merz, S, Voll, A, Heymann, T, Hausch, F. 登録日 2020-12-15 公開日 2021-03-17 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.44 Å) 主引用文献 Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors. J.Med.Chem., 64, 2021
7K7Q	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide 分子名称: 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 著者 Khan, J.A. 登録日 2020-09-23 公開日 2021-08-04 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2. J.Med.Chem., 64, 2021
7K7O	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide 分子名称: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 著者 Khan, J.A. 登録日 2020-09-23 公開日 2021-08-04 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.82 Å) 主引用文献 Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2. J.Med.Chem., 64, 2021
5R88	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1545313172 in complex with INTERLEUKIN-1 BETA 分子名称: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.48 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8P	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z818727262 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, SULFATE ION, ~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.53 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8J	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA 分子名称: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8F	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA 分子名称: 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.41 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R86	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, SULFATE ION, ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8H	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8K	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA 分子名称: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
7KQD	Prefusion RSV F Bound to RV521 分子名称: 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one, Fusion glycoprotein F0, SULFATE ION 著者 McLellan, J.S. 登録日 2020-11-14 公開日 2021-04-21 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.94 Å) 主引用文献 Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion. J.Med.Chem., 64, 2021
5R85	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA 分子名称: 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.44 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8G	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, SULFATE ION, [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.43 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020

<49505152535455565758596061626364>