8EG6
 
 | | huCaspase-6 in complex with inhibitor 2a | | 分子名称: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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8EG5
 | | huCaspase-6 in complex with inhibitor 3a | | 分子名称: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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8F99
 | | Compound 10 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F98
 | | Compound 8 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9B
 | | Compound 19 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F97
 | | Compound 5 bound to procaspase-6 | | 分子名称: | 1,2-ETHANEDIOL, 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol, CHLORIDE ION, ... | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9A
 | | Compound 11 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9C
 | | Compound 20 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9D
 | | Compound 21 bound to procaspase-6 | | 分子名称: | 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8FBV
 | | Compound 7 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-30 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F78
 | | Compound 1 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-18 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F96
 | | Compound 3 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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7TCZ
 | | Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor | | 分子名称: | Assemblin, [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate | | 著者 | Hulce, K.R, Bohn, M, Ongpipattanakul, C, Jaishankar, P, Renslo, A.R, Craik, C.S. | | 登録日 | 2021-12-29 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | Inhibiting a dynamic viral protease by targeting a non-catalytic cysteine.
Cell Chem Biol, 29, 2022
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7L7G
 | | Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens (updated model of PDB ID: 6CAJ) | | 分子名称: | 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ... | | 著者 | Tsai, J.C, Miller-Vedam, L.E, Anand, A, Jaishankar, P, Nguyen, H.C, Wang, L, Renslo, A.R, Frost, A, Walter, P. | | 登録日 | 2020-12-28 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | eIF2B conformation and assembly state regulates the integrated stress response.
Elife, 10, 2021
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6CAJ
 | | Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens | | 分子名称: | 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ... | | 著者 | Tsai, J.C, Miller-Vedam, L.E, Anand, A.A, Jaishankar, P, Nguyen, H.C, Renslo, A.R, Frost, A, Walter, P. | | 登録日 | 2018-01-31 | | 公開日 | 2018-04-11 | | 最終更新日 | 2019-11-20 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structure of the nucleotide exchange factor eIF2B reveals mechanism of memory-enhancing molecule.
Science, 359, 2018
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4HVA
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6OOK
 | | CTX-M-14 Beta Lactamase with Compound 3 | | 分子名称: | 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase, PHOSPHATE ION | | 著者 | Kemp, M, Chen, Y. | | 登録日 | 2019-04-23 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
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6OOJ
 | | CTX-M-14 Beta Lactamase with Compound 14 | | 分子名称: | 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase | | 著者 | Kemp, M, Chen, Y. | | 登録日 | 2019-04-23 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Org Chem Front, 6, 2019
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7S0V
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8B39
 | | Small molecular stabilizer for ERalpha and 14-3-3 (1080299) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | 著者 | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | | 登録日 | 2022-09-16 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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3HD3
 | | High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 | | 分子名称: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide, 1,2-ETHANEDIOL, Cruzipain, ... | | 著者 | Kerr, I.D, Debnath, M, Brinen, L.S. | | 登録日 | 2009-05-06 | | 公開日 | 2009-10-06 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Bioorg.Med.Chem.Lett., 19, 2009
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7U9B
 | | Crystal structure of indoline 7 with KPC-2 | | 分子名称: | Carbapenem-hydrolyzing beta-lactamase KPC, [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone | | 著者 | Akhtar, A, Chen, Y. | | 登録日 | 2022-03-10 | | 公開日 | 2023-03-15 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
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7U8S
 | | Crystal Structure of KPC-2 with compound 2 | | 分子名称: | 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide, Carbapenem-hydrolyzing beta-lactamase KPC | | 著者 | Akhtar, A, Chen, Y. | | 登録日 | 2022-03-09 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
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7UA7
 | | Crystal structure of indoline 9 with KPC-2 | | 分子名称: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate | | 著者 | Akhtar, A, Chen, Y. | | 登録日 | 2022-03-11 | | 公開日 | 2023-03-15 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.247 Å) | | 主引用文献 | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors
To Be Published
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6BU3
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