3T8F
 
 | | Thermolysin In Complex With UBTLN34 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-08-01 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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3T74
 | | Thermolysin In Complex With UBTLN27 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-07-29 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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3T8G
 | | Thermolysin In Complex With UBTLN26 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Biela, A, Heine, A, Klebe, G. | | Deposit date: | 2011-08-01 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding.
Chemmedchem, 7, 2012
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7MF0
 | | Co-crystal structure of PERK with inhibitor (R)-2-amino-N-cyclopropyl-5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)nicotinamide | | Descriptor: | 2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Wiens, B, Koszelak-Rosenblum, M, Surman, M.D, Zhu, G, Mulvihill, M.J. | | Deposit date: | 2021-04-08 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.809 Å) | | Cite: | Discovery of 2-amino-3-amido-5-aryl-pyridines as highly potent, orally bioavailable, and efficacious PERK kinase inhibitors.
Bioorg.Med.Chem.Lett., 43, 2021
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8EQ9
 | | Co-crystal structure of PERK with compound 11 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
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8EQD
 | | Co-crystal structure of PERK with compound 24 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
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8EQE
 | | Co-crystal structure of PERK with compound 26 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.559 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
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