6SOX
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![BU of 6sox by Molmil](/molmil-images/mine/6sox) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-08-30 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 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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6SBL
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![BU of 6sbl by Molmil](/molmil-images/mine/6sbl) | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-hexylbenzenesulfonamide, CITRATE ANION, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-21 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide To Be Published
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6S9G
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![BU of 6s9g by Molmil](/molmil-images/mine/6s9g) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | 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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6SDJ
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![BU of 6sdj by Molmil](/molmil-images/mine/6sdj) | Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol | Descriptor: | (2~{R})-1-azanylpropan-2-ol, (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-27 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6SDO
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![BU of 6sdo by Molmil](/molmil-images/mine/6sdo) | |
6SEY
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![BU of 6sey by Molmil](/molmil-images/mine/6sey) | Human Carbonic Anhydrase II in complex with aliphatically substituted benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-(4-oxidanylbutyl)benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-30 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Human Carbonic Anhydrase II in complex with aliphatically substituted benzenesulfonamide To Be Published
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6SDI
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![BU of 6sdi by Molmil](/molmil-images/mine/6sdi) | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 0.01 mM | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Gloeckner, S, Haake, M, Heine, A, Klebe, G. | Deposit date: | 2019-07-27 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 0.01 mM To Be Published
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6SDN
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6SFQ
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![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 | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-08-02 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione To Be Published
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6SAC
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![BU of 6sac by Molmil](/molmil-images/mine/6sac) | N-terminal expression tag remainder of human Carbonic Anhydrase II covalently modified by fragment | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-16 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6SFA
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![BU of 6sfa by Molmil](/molmil-images/mine/6sfa) | |
6SPS
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![BU of 6sps by Molmil](/molmil-images/mine/6sps) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-09-02 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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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6SCB
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![BU of 6scb by Molmil](/molmil-images/mine/6scb) | |
6SDL
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![BU of 6sdl by Molmil](/molmil-images/mine/6sdl) | Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Gerber, H.D, Heine, A, Klebe, G. | Deposit date: | 2019-07-28 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Human Carbonic Anhydrase II in complex with (R)-N-(3-(1H-indol-1-yl)-2-methylpropyl)-4-sulfamoylbenzamide To Be Published
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6SDQ
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6SG6
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![BU of 6sg6 by Molmil](/molmil-images/mine/6sg6) | |
6SF8
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![BU of 6sf8 by Molmil](/molmil-images/mine/6sf8) | Trypanosoma cruzi farnesyl diphosphate synthase in complex with fragment j51 | Descriptor: | 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, Farnesyl diphosphate synthase, SULFATE ION | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-08-01 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Trypanosoma cruzi farnesyl diphosphate synthase in complex with fragment j51 To Be Published
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6SNX
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![BU of 6snx by Molmil](/molmil-images/mine/6snx) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide | Descriptor: | BENZAMIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-08-27 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 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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6SPY
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![BU of 6spy by Molmil](/molmil-images/mine/6spy) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-morpholin-4-ylpyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-09-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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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6SG0
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![BU of 6sg0 by Molmil](/molmil-images/mine/6sg0) | |
5LAC
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![BU of 5lac by Molmil](/molmil-images/mine/5lac) | |
5L41
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![BU of 5l41 by Molmil](/molmil-images/mine/5l41) | Thermolysin in complex with JC148 (MPD cryo protectant) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-24 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5L7T
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![BU of 5l7t by Molmil](/molmil-images/mine/5l7t) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-03 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.983 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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5L7W
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![BU of 5l7w by Molmil](/molmil-images/mine/5l7w) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-04 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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5L7Y
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![BU of 5l7y by Molmil](/molmil-images/mine/5l7y) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2016-06-04 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.912 Å) | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem., 59, 2016
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