6SBM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sbm by Molmil](/molmil-images/mine/6sbm) | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentoxybenzenesulfonamide, 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 (0.95 Å) | 主引用文献 | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide To Be Published
|
|
6SBL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sbl by Molmil](/molmil-images/mine/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
|
|
6S9G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s9g by Molmil](/molmil-images/mine/6s9g) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | 登録日 | 2019-07-12 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.14 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
|
|
6SEY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sey by Molmil](/molmil-images/mine/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
|
|
6SFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6sfq by Molmil](/molmil-images/mine/6sfq) | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | 登録日 | 2019-08-02 | 公開日 | 2020-08-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione To Be Published
|
|
6RSZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6rsz by Molmil](/molmil-images/mine/6rsz) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | 登録日 | 2019-05-22 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.089 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
|
|
6GDC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gdc by Molmil](/molmil-images/mine/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
|
|
6GM9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6gm9 by Molmil](/molmil-images/mine/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
|
|
6TUC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tuc by Molmil](/molmil-images/mine/6tuc) | |
6TUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tuf by Molmil](/molmil-images/mine/6tuf) | Human Aldose Reductase in complex with ALR43 | 分子名称: | 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Sandner, A, Heine, A, Klebe, G. | 登録日 | 2020-01-07 | 公開日 | 2021-01-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Human Aldose Reductase in complex with SAR25 To Be Published
|
|
6YNA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yna by Molmil](/molmil-images/mine/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
|
|
6YNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ynt by Molmil](/molmil-images/mine/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
|
|
6YQK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yqk by Molmil](/molmil-images/mine/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
|
|
6YNB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ynb by Molmil](/molmil-images/mine/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
|
|
6YQJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yqj by Molmil](/molmil-images/mine/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
|
|
6YNC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ync by Molmil](/molmil-images/mine/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
|
|
6YQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yqi by Molmil](/molmil-images/mine/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
|
|
6YNR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ynr by Molmil](/molmil-images/mine/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
|
|
6HXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hxd by Molmil](/molmil-images/mine/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
|
|
6HQX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hqx by Molmil](/molmil-images/mine/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
|
|
6I2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i2f by Molmil](/molmil-images/mine/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
|
|
6HR3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hr3 by Molmil](/molmil-images/mine/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
|
|
6I0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i0w by Molmil](/molmil-images/mine/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
|
|
6I1U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i1u by Molmil](/molmil-images/mine/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
|
|
5MN1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mn1 by Molmil](/molmil-images/mine/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
|
|