4ZPE
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4ZPG
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4ZPF
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6X0S
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6X0T
| Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) | 分子名称: | (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide, Coagulation factor XII, SULFATE ION | 著者 | Orth, P. | 登録日 | 2020-05-17 | 公開日 | 2021-05-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.388 Å) | 主引用文献 | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) To Be Published
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4H3I
| Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | 分子名称: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-11-07 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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6U38
| PCSK9 in complex with a Fab and compound 8 | 分子名称: | 2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Fab Heavy Chain, Fab Light Chain, ... | 著者 | Lu, J, Soisson, S. | 登録日 | 2019-08-21 | 公開日 | 2019-11-06 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | 主引用文献 | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U2N
| PCSK9 in complex with compound 4 | 分子名称: | 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Proprotein convertase subtilisin/kexin type 9 | 著者 | Lu, J, Soisson, S. | 登録日 | 2019-08-20 | 公開日 | 2019-11-06 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U36
| PCSK9 in complex with a Fab and compound 14 | 分子名称: | 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Fab Heavy Chain, Fab Light Chain, ... | 著者 | Lu, J, Soisson, S. | 登録日 | 2019-08-21 | 公開日 | 2019-11-06 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U3X
| PCSK9 in complex with compound 2 | 分子名称: | 2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide, Proprotein convertase subtilisin/kexin type 9 | 著者 | Lu, J, Soisson, S. | 登録日 | 2019-08-22 | 公開日 | 2019-11-06 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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6U2P
| PCSK9 in complex with compound 5 | 分子名称: | 1,2-ETHANEDIOL, 2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid, Proprotein convertase subtilisin/kexin type 9 | 著者 | Lu, J, Soisson, S. | 登録日 | 2019-08-20 | 公開日 | 2019-11-06 | 最終更新日 | 2020-01-29 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | From Screening to Targeted Degradation: Strategies for the Discovery and Optimization of Small Molecule Ligands for PCSK9. Cell Chem Biol, 27, 2020
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4H3J
| Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | 分子名称: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-10-17 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H3F
| Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | 分子名称: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-11-07 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4H3G
| Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | 分子名称: | 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-13 | 公開日 | 2012-11-07 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4HA5
| Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | 分子名称: | 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Strickland, C, Mandal, M. | 登録日 | 2012-09-25 | 公開日 | 2012-10-17 | 最終更新日 | 2012-11-21 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. J.Med.Chem., 55, 2012
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4V2G
| Tetracycline repressor TetR(D) bound to chlortetracycline and iso- chlortetracycline | 分子名称: | 7-CHLOROTETRACYCLINE, ISO-7-CHLORTETRACYCLINE, MAGNESIUM ION, ... | 著者 | Werten, S, Orth, P, Saenger, W, Hinrichs, W. | 登録日 | 2014-10-09 | 公開日 | 2014-12-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition. Biochemistry, 53, 2014
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4V2F
| Tetracycline repressor TetR(D), unliganded | 分子名称: | TETRACYCLINE REPRESSOR PROTEIN CLASS D | 著者 | Werten, S, Orth, P, Saenger, W, Hinrichs, W. | 登録日 | 2014-10-09 | 公開日 | 2014-12-10 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition. Biochemistry, 53, 2014
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8S8C
| Structure of Kras in complex with inhibitor MK-1084 | 分子名称: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Day, P.J, Cleasby, A. | 登録日 | 2024-03-06 | 公開日 | 2024-07-10 | 最終更新日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor. J.Med.Chem., 67, 2024
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1NZE
| Crystal structure of PsbQ polypeptide of photosystem II from higher plants | 分子名称: | Oxygen-evolving enhancer protein 3, ZINC ION | 著者 | Calderone, V, Trabucco, M, Vujicic, A, Battistutta, R, Giacometti, G.M, Andreucci, F, Barbato, R, Zanotti, G. | 登録日 | 2003-02-17 | 公開日 | 2003-08-26 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structure of the PsbQ protein of photosystem II from higher plants Embo Rep., 4, 2003
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3D85
| Crystal structure of IL-23 in complex with neutralizing FAB | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, FAB of antibody 7G10, heavy chain, ... | 著者 | Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V. | 登録日 | 2008-05-22 | 公開日 | 2008-09-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol., 382, 2008
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3D87
| Crystal structure of Interleukin-23 | 分子名称: | Interleukin-12 subunit p40, Interleukin-23 subunit p19, PHOSPHATE ION, ... | 著者 | Beyer, B.M, Ingram, R, Ramanathan, L, Reichert, P, Le, H, Madison, V. | 登録日 | 2008-05-22 | 公開日 | 2008-09-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody J.Mol.Biol., 382, 2008
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2VKE
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3LPI
| Structure of BACE Bound to SCH745132 | 分子名称: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | 著者 | Strickland, C, Cumming, J. | 登録日 | 2010-02-05 | 公開日 | 2010-04-14 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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3LPK
| Structure of BACE Bound to SCH747123 | 分子名称: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | 著者 | Strickland, C, Cumming, J. | 登録日 | 2010-02-05 | 公開日 | 2010-04-14 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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3LPJ
| Structure of BACE Bound to SCH743641 | 分子名称: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | 著者 | Strickland, C, Cumming, J. | 登録日 | 2010-02-05 | 公開日 | 2010-04-14 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
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