5OUC
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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
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5N33
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one, 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 (1.434 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
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5N1D
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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
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5N3M
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5OT3
| Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-08-19 | Release date: | 2018-09-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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5MNC
| Cationic trypsin in complex with aniline (deuterated sample at 100 K) | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.916 Å) | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNK
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6YNT
| Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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5MNM
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5MOR
| Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine | Descriptor: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.98 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/neutron structure of cationic trypsin in complex with benzylamine to be published
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5MM6
| Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | Descriptor: | D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Marca, A, Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-08 | Release date: | 2017-12-20 | Last modified: | 2018-06-27 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide to be published
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6Y8C
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6YNR
| Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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5N6F
| Crystal structure of TGT in complex with guanine fragment | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GUANINE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.11909521 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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6Y05
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6Y89
| Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ... | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-03-04 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6ZN0
| Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-07-06 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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5MNQ
| Cationic trypsin in complex with a derivative of N-amidinopiperidine | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.337 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MJT
| Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Hirudin variant-2, ... | Authors: | Marca, A, Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-01 | Release date: | 2017-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide to be published
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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
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6Z44
| Crystal structure of the cAMP-dependent protein kinase A in complex with phenol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, PHENOL, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-05-22 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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5MNG
| Cationic trypsin in complex with benzamidine (deuterated sample at 100 K) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.86 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
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5MNP
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