8TYF
 
 | | Plasmodium vivax PMV-WM06 inhibitor complex | | 分子名称: | (2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Hodder, A.N, Scally, S.W, Czabotar, P.E, Cowman, A.F. | | 登録日 | 2023-08-25 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Plasmodium vivax PMX-XX inhibitor complex
To Be Published
|
|
8TYG
 | | Plasmodium vivax PMV-WM08 inhibitor complex | | 分子名称: | (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Hodder, A.N, Scally, S.W, Cowman, A.F. | | 登録日 | 2023-08-25 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Plasmodium vivax PMV-WM08 inhibitor complex
To Be Published
|
|
8TYH
 | |
8Q4B
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1) | | 分子名称: | (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-08-05 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q0V
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q0W
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q12
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2) | | 分子名称: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q14
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q13
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | | 分子名称: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q10
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-(hydroxymethyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-125) | | 分子名称: | (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8PXI
 | | Crystal structure of Endothiapepsin soaked with FRG283 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-23 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q11
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126) | | 分子名称: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q0X
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q0Z
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
8Q0Y
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-085.1) | | 分子名称: | (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
|
|
7H5S
 | | Crystal structure of endothiapepsin IS_cryo1 in complex with TL00150 at 100 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H57
 | | Crystal structure of endothiapepsin PF_cryo1 in complex with AC39729 at 100 K | | 分子名称: | 5-fluoranylpyridin-2-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.988 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5E
 | | Crystal structure of endothiapepsin PN_RT2 in complex with AC40075 at 296 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.911 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5C
 | | Crystal structure of endothiapepsin PN_cryo3 in complex with AC40075 at 100 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.906 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5D
 | | Crystal structure of endothiapepsin PN_cryo1 in complex with AC40075 at 100 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.907 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5L
 | | Crystal structure of endothiapepsin PN_cryo3 in complex with TL00150 at 100 K | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, [4-(trifluoromethyl)phenyl]methanamine | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.856 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5R
 | | Crystal structure of endothiapepsin IS_cryo3 in complex with TL00150 at 100 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5J
 | | Crystal structure of endothiapepsin IS_cryo1 in complex with AC40075 at 100 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H5K
 | | Crystal structure of endothiapepsin IS_RT2 in complex with AC40075 at 296 K | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (2.027 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
7H56
 | | Crystal structure of endothiapepsin PF_cryo3 in complex with AC39729 at 100 K | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin | | 著者 | Huang, C.-Y, Aumonier, S, Olieric, V, Wang, M. | | 登録日 | 2024-04-10 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.987 Å) | | 主引用文献 | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
