7L7G
 
 | | Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens (updated model of PDB ID: 6CAJ) | | Descriptor: | 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, ... | | Authors: | Tsai, J.C, Miller-Vedam, L.E, Anand, A, Jaishankar, P, Nguyen, H.C, Wang, L, Renslo, A.R, Frost, A, Walter, P. | | Deposit date: | 2020-12-28 | | Release date: | 2021-03-24 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | eIF2B conformation and assembly state regulates the integrated stress response.
Elife, 10, 2021
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8EG6
 | | huCaspase-6 in complex with inhibitor 2a | | Descriptor: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | 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. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 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 | | Descriptor: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | Authors: | 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. | | Deposit date: | 2022-09-11 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | 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 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F97
 | | Compound 5 bound to procaspase-6 | | Descriptor: | 1,2-ETHANEDIOL, 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol, CHLORIDE ION, ... | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F98
 | | Compound 8 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9B
 | | Compound 19 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9A
 | | Compound 11 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F78
 | | Compound 1 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-18 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9C
 | | Compound 20 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F9D
 | | Compound 21 bound to procaspase-6 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8FBV
 | | Compound 7 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-30 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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8F96
 | | Compound 3 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A Comprehensive Empirical-Computational Study of Diverse Heteroarene Stacking Interactions Under Physiological Conditions
To Be Published
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6CAJ
 | | Electron cryo-microscopy of the eukaryotic translation initiation factor 2B from Homo sapiens | | Descriptor: | 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, ... | | Authors: | Tsai, J.C, Miller-Vedam, L.E, Anand, A.A, Jaishankar, P, Nguyen, H.C, Renslo, A.R, Frost, A, Walter, P. | | Deposit date: | 2018-01-31 | | Release date: | 2018-04-11 | | Last modified: | 2019-11-20 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structure of the nucleotide exchange factor eIF2B reveals mechanism of memory-enhancing molecule.
Science, 359, 2018
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7TCZ
 | | Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor | | Descriptor: | Assemblin, [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate | | Authors: | Hulce, K.R, Bohn, M, Ongpipattanakul, C, Jaishankar, P, Renslo, A.R, Craik, C.S. | | Deposit date: | 2021-12-29 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibiting a dynamic viral protease by targeting a non-catalytic cysteine.
Cell Chem Biol, 29, 2022
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8AWG
 | | small molecule stabilizer for ERalpha and 14-3-3 (1074202) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-29 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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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8AXU
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075297) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-09-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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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8AOY
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075478) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-09 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 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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8AXE
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1074210) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-31 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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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8ANF
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1074359) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-05 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 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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8AZE
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075306) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, ERalpha peptide, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-09-06 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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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