6SBL
 
 | | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-hexylbenzenesulfonamide, CITRATE ANION, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-07-21 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | | 主引用文献 | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide
To Be Published
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6SEY
 | | Human Carbonic Anhydrase II in complex with aliphatically substituted benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-(4-oxidanylbutyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | 登録日 | 2019-07-30 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | Human Carbonic Anhydrase II in complex with aliphatically substituted benzenesulfonamide
To Be Published
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6ROB
 | | Human Carbonic Anhydrase II in complex with 4-cyanobenzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-cyanobenzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2019-05-10 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.929 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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6RRG
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3,5-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2019-05-17 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.127 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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6GDC
 | | Human Carbonic Anhydrase II in complex with Benzenesulfonamide | | 分子名称: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-04-23 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.079 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6GM9
 | | Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide | | 分子名称: | 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-05-24 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.089 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6YQJ
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | | 分子名称: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-17 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNA
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-13 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQK
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | | 分子名称: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-17 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNT
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | | 著者 | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | | 登録日 | 2020-04-14 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNC
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | | 分子名称: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-13 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQI
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | | 分子名称: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-17 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNB
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | | 分子名称: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | 登録日 | 2020-04-13 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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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) | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Oebbeke, M, Heine, A, Klebe, G. | | 登録日 | 2020-04-14 | | 公開日 | 2020-10-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6I0W
 | | Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | | 分子名称: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-26 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6HXD
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | 分子名称: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-17 | | 公開日 | 2019-10-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.119 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6HR3
 | | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | | 分子名称: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-09-26 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6HQX
 | | Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-09-25 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.097 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I2F
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | 分子名称: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-11-01 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.198 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | 分子名称: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | 著者 | Gloeckner, S, Heine, A, Klebe, G. | | 登録日 | 2018-10-30 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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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 | 2024-01-17 | | 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
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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 | 2024-01-17 | | 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
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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 | 2024-01-17 | | 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
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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 | 2024-01-17 | | 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
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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 | 2024-05-01 | | 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
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