6T9V
| Bovine Trypsin in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | 著者 | Merkl, S, Keils, A, Mueller, J.M, Pilgram, O, Steinmetzer, T. | 登録日 | 2019-10-28 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.12642729 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
|
|
6T9U
| Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490) | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea, CALCIUM ION, Cationic Trypsin, ... | 著者 | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | 登録日 | 2019-10-28 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.067509 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
|
|
6T9T
| Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904) | 分子名称: | 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea, CHLORIDE ION, Suppressor of tumorigenicity 14 protein | 著者 | Mueller, J.M, Merkl, S, Keils, A, Pilgram, O, Steinmetzer, T. | 登録日 | 2019-10-28 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors Eur.J.Med.Chem., 2022
|
|
7PIG
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-08-19 | 公開日 | 2022-09-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.553 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
|
|
7PIE
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-08-19 | 公開日 | 2022-09-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.427 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
|
|
7PID
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-08-19 | 公開日 | 2022-09-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.496 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
|
|
7PIF
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-08-19 | 公開日 | 2022-09-21 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (1.395 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
|
|
7PIH
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-08-19 | 公開日 | 2022-09-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.374 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
|
|
7PNS
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | 登録日 | 2021-09-07 | 公開日 | 2022-09-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.855 Å) | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J.Med.Chem., 65, 2022
|
|
6SNN
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid | 分子名称: | BENZOIC ACID, cAMP-dependent protein kinase catalytic subunit alpha | 著者 | Oebbeke, M, Merkl, S, Siefker, C, Heine, A, Klebe, G. | 登録日 | 2019-08-27 | 公開日 | 2020-09-09 | 最終更新日 | 2020-12-30 | 実験手法 | X-RAY DIFFRACTION (1.817 Å) | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|