5MOS
 
 | | Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
|
|
5M6V
 | |
5LCE
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-06-21 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
|
|
5LPD
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | | 分子名称: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-08-12 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
|
|
5LVD
 | | Thermolysin in complex with inhibitor (JC67) | | 分子名称: | (2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | 登録日 | 2016-09-14 | | 公開日 | 2017-08-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
|
|
5LPO
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | 分子名称: | 1,2-ETHANEDIOL, 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, GLYCEROL, ... | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2016-08-14 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
|
|
5MLS
 | | Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide | | 分子名称: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Marca, A, Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-07 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Thrombin Mutante A190S in complex with (S)-1-((R)-2-amino-3,3-diphenylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
to be published
|
|
5MN1
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K) | | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Heine, A, Klebe, G. | | 登録日 | 2016-12-12 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (0.79 Å) | | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5MNH
 | | Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) | | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (0.93 Å) | | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
|
|
4RPQ
 | |
5MNO
 | | Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K) | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | | 著者 | Schiebel, J, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (0.96 Å) | | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
|
|
5MNY
 | | Neutron structure of cationic trypsin in complex with aniline | | 分子名称: | CALCIUM ION, Cationic trypsin, phenylazanium | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | NEUTRON DIFFRACTION (1.43 Å) | | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5MO1
 | | Neutron structure of cationic trypsin in complex with benzylamine | | 分子名称: | (phenylmethyl)azanium, CALCIUM ION, Cationic trypsin | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | NEUTRON DIFFRACTION (1.491 Å) | | 主引用文献 | Neutron structure of cationic trypsin in complex with benzylamine
to be published
|
|
5MOQ
 | | Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
|
|
5M78
 | | Human Carbonic Anhydrase II in complex with fragment-like inhibitor. | | 分子名称: | 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2016-10-27 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.077 Å) | | 主引用文献 | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
|
|
5LIF
 | | Thermolysin in complex with inhibitor | | 分子名称: | (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | 登録日 | 2016-07-14 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.
ACS Chem. Biol., 12, 2017
|
|
5M0B
 | |
5LPT
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | 分子名称: | 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2016-08-14 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
|
|
5MNB
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | | 分子名称: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Schiebel, J, Heine, A, Klebe, G. | | 登録日 | 2016-12-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (0.939 Å) | | 主引用文献 | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5M6Y
 | | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2016-10-26 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.367 Å) | | 主引用文献 | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
|
|
4PUJ
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-03-13 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
|
|
4PRT
 | |
5MJT
 | | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Hirudin variant-2, ... | | 著者 | Marca, A, Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-01 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
to be published
|
|
5MOP
 | | Joint X-ray/neutron structure of cationic trypsin in its apo form | | 分子名称: | CALCIUM ION, Cationic trypsin, SULFATE ION | | 著者 | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | 登録日 | 2016-12-14 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION | | 主引用文献 | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
|
|
5M75
 | |
