6I2F
| Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | 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 | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-30 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | 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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6I3E
| Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-11-05 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | 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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6I2H
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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: | 2021-03-17 | 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
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6I2D
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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: | 2020-07-29 | 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
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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
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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
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7NL8
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7NHW
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7NRG
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7O04
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7O6S
| Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine | Descriptor: | CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ... | Authors: | Gardonyi, M, Heine, A, Klebe, G. | Deposit date: | 2021-04-12 | Release date: | 2022-04-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine To be published
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7P42
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7OWV
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3UTU
| High affinity inhibitor of human thrombin | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | Deposit date: | 2011-11-26 | Release date: | 2012-08-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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3BIU
| Human thrombin-in complex with UB-THR10 | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | Authors: | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | Deposit date: | 2007-12-01 | Release date: | 2007-12-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons Angew.Chem.Int.Ed.Engl., 46, 2007
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8A4N
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8AE9
| Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) | Descriptor: | 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ... | Authors: | Hubert, L.-S, Heine, A, Klebe, G, Reul, S. | Deposit date: | 2022-07-12 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) To Be Published
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8AQP
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8AQG
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8AUU
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8B3N
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8B3R
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