5N4R
 
 | |
5N4Z
 | |
5N4Y
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2,5-dihydro-1H-isothiochromeno[3,4-d]pyrazol-3-one | | Descriptor: | 2,5-dihydro-1~{H}-isothiochromeno[4,3-c]pyrazol-3-one, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
|
|
5N5L
 | |
5NDT
 | |
5N51
 | |
5N4N
 | | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | | Descriptor: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A crystallographic fragment study with human Pim-1 kinase
to be published
|
|
5NTJ
 | |
5N5M
 | |
5N52
 | |
5OJE
 | | Endothiapepsin with Ligand VSK-B24 | | Descriptor: | (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Gierse, R.M, Magari, F, Groves, M.R, Heine, A, Klebe, G, Hirsch, A. | | Deposit date: | 2017-07-21 | | Release date: | 2018-09-12 | | Last modified: | 2018-11-21 | | Method: | X-RAY DIFFRACTION (1.579 Å) | | Cite: | Design and Synthesis of Bioisosteres of Acylhydrazones as Stable Inhibitors of the Aspartic Protease Endothiapepsin.
ChemMedChem, 13, 2018
|
|
5N2Z
 | | Thermolysin in complex with inhibitor JC286 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
5N39
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | | Descriptor: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
|
|
5N3K
 | |
5N3A
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.404 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
|
|
5N3I
 | |
5N3V
 | | Thermolysin in complex with inhibitor JC292 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2017-02-09 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
|
|
5N36
 | |
5N3D
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
|
|
5N3S
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
|
|
5N7U
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Bromo-3,5-dimethyl-1H-pyrazole | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-21 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.371 Å) | | Cite: | A crystallographic study with cAMP-dependent protein kinase A
to be published
|
|
5O72
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Heine, A, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
|
|
5O42
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Heine, A, Braun, F, Klebe, G, Marchais-Oberwinkler, S. | | Deposit date: | 2017-05-25 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Eur J Med Chem, 155, 2018
|
|
5N1D
 | |
5N37
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
|
|
