5MHI
 
 | |
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
|
|
5MNK
 | |
1OZQ
 | | CRYSTAL STRUCTURE OF THE MUTATED TRNA-GUANINE TRANSGLYCOSYLASE (TGT)Y106F COMPLEXED WITH PREQ1 | | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2003-04-09 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design
Chembiochem, 4, 2003
|
|
6I2B
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 | | Descriptor: | UPF0418 protein FAM164A, [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
|
|
5MNM
 | |
6I2D
 | |
6I2C
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
|
|
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
|
|
1P0B
 | | Crystal Structure Of tRNA-Guanine Transglycosylase (TGT) From Zymomonas mobilis Complexed With Archaeosine Precursor, Preq0 | | Descriptor: | 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2003-04-10 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design
Chembiochem, 4, 2003
|
|
6I2A
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
|
|
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: | 2024-10-16 | | 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
|
|
6I51
 | | Thrombin in complex with fragment J02 | | Descriptor: | 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2018-11-12 | | Release date: | 2019-11-20 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fragment screening of Thrombin using a 96 member fragment library
To Be Published
|
|
5LWT
 | | Endothiapepsin in complex with a methoxylated derivative of fragment 177 | | Descriptor: | 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-09-19 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.069 Å) | | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5M6V
 | |
5N1O
 | |
5N3B
 | |
5N3N
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CARNITINE, 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 (1.224 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To be Published
|
|
5N32
 | |
5N3J
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-NITROBENZOIC ACID, 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 (1.12 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
|
|
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
|
|
5N3O
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3-oxazol-5-yl)aniline, 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 (1.32 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
|
|
5N1K
 | |
5N1N
 | |
5N3C
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl(thiophen-3-yl)methylidene]azanium, cAMP dependent protein kinase inhibitor alpha-like protein, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.772 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
|
|
