6SF8
 
 | | Trypanosoma cruzi farnesyl diphosphate synthase in complex with fragment j51 | | 分子名称: | 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, Farnesyl diphosphate synthase, SULFATE ION | | 著者 | Magari, F, Heine, A, Klebe, G. | | 登録日 | 2019-08-01 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Trypanosoma cruzi farnesyl diphosphate synthase in complex with fragment j51
To Be Published
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6SNN
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid | | 分子名称: | BENZOIC ACID, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Oebbeke, M, Merkl, S, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-08-27 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.817 Å) | | 主引用文献 | 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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5MNA
 | | Cationic trypsin in complex with aniline (deuterated sample at 295 K) | | 分子名称: | ANILINE, 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 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.441 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
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5MNZ
 | | Neutron structure of cationic trypsin in its apo form | | 分子名称: | 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 | 2018-01-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | NEUTRON DIFFRACTION (1.45 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
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5MON
 | | Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | | 分子名称: | 2-AMINOPYRIDINE, 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 | 2017-05-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | | 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
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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 | 2024-05-01 | | 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
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6T3P
 | | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | | 分子名称: | Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | | 登録日 | 2019-10-11 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | | 主引用文献 | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
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6T7Q
 | | Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | | 分子名称: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ... | | 著者 | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | | 登録日 | 2019-10-23 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Human Aldose Reductase Mutant L301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
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5MNX
 | | Neutron structure of cationic trypsin in complex with 2-aminopyridine | | 分子名称: | 2-AMINOPYRIDINE, 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 | 2017-05-24 | | 最終更新日 | 2024-10-09 | | 実験手法 | NEUTRON DIFFRACTION (1.42 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
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5MO2
 | | 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 | 2016-12-13 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | NEUTRON DIFFRACTION (1.5 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
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6T3Q
 | | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | | 登録日 | 2019-10-11 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6TDT
 | | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-11-10 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T7N
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6T27
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6T56
 | | Thrombin in Complex with Benzylamine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ... | | 著者 | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | 登録日 | 2019-10-15 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Thrombin in Complex with Benzylamine
To Be Published
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6SPM
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid | | 分子名称: | 4-(trifluoromethyl)benzoic acid, DIMETHYL SULFOXIDE, METHANOL, ... | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-09-02 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | 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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6SPU
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid | | 分子名称: | 3-AMINOBENZOIC ACID, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-09-02 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | 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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6SQ1
 | | Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-09-03 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | A crystallographic study of cAMP-dependent Protein Kinase A in complex with different Fasudil-derivatives
To Be Published
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6SY3
 | | Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-09-27 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T0P
 | | Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-10-03 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T0M
 | | Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine derivative | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | 著者 | Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-10-03 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6RQI
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-fluorobenzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2019-05-15 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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6ROE
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,6-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2019-05-12 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.939 Å) | | 主引用文献 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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6SG6
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6SG0
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