6SB9
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![BU of 6sb9 by Molmil](/molmil-images/mine/6sb9) | Thermolysin in complex with J28 | Descriptor: | 2-(pyridin-3-yl)ethanamine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Magari, F, Heine, A, Klebe, G. | Deposit date: | 2019-07-19 | Release date: | 2020-08-26 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Thermolysin in complex with J28 To Be Published
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6SD7
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![BU of 6sd7 by Molmil](/molmil-images/mine/6sd7) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide and its dimer | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide, 2,3,4,5,6-pentafluorobenzenesulfonamide, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-26 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 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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6SDH
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![BU of 6sdh by Molmil](/molmil-images/mine/6sdh) | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 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 (1.04 Å) | Cite: | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 mM To Be Published
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6S9Z
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![BU of 6s9z by Molmil](/molmil-images/mine/6s9z) | Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-15 | Release date: | 2020-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.95 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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6SE2
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![BU of 6se2 by Molmil](/molmil-images/mine/6se2) | |
6SAY
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![BU of 6say by Molmil](/molmil-images/mine/6say) | Human Carbonic Anhydrase II in complex with fragment. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, (8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-18 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 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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6SB7
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![BU of 6sb7 by Molmil](/molmil-images/mine/6sb7) | Human Carbonic Anhydrase II in complex with fragment. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloranylthiophene-2-sulfonamide, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-19 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.09 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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6RJJ
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![BU of 6rjj by Molmil](/molmil-images/mine/6rjj) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3-bis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-04-27 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.056 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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6RQI
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![BU of 6rqi by Molmil](/molmil-images/mine/6rqi) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-fluorobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-15 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 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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6SC3
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![BU of 6sc3 by Molmil](/molmil-images/mine/6sc3) | |
6S9Y
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![BU of 6s9y by Molmil](/molmil-images/mine/6s9y) | |
6SBH
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![BU of 6sbh by Molmil](/molmil-images/mine/6sbh) | Human Carbonic Anhydrase II in complex with 4-pentylbenzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentylbenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-07-20 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 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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6Z08
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![BU of 6z08 by Molmil](/molmil-images/mine/6z08) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol | Descriptor: | P-NITROPHENOL, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-05-08 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 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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6SBM
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![BU of 6sbm by Molmil](/molmil-images/mine/6sbm) | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentoxybenzenesulfonamide, 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 (0.95 Å) | Cite: | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide To Be Published
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6SF9
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![BU of 6sf9 by Molmil](/molmil-images/mine/6sf9) | |
6SFU
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![BU of 6sfu by Molmil](/molmil-images/mine/6sfu) | |
6ZFK
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![BU of 6zfk by Molmil](/molmil-images/mine/6zfk) | |
6RRG
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![BU of 6rrg by Molmil](/molmil-images/mine/6rrg) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3,5-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-17 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.127 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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6RS5
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![BU of 6rs5 by Molmil](/molmil-images/mine/6rs5) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-05-21 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 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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6S6R
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![BU of 6s6r by Molmil](/molmil-images/mine/6s6r) | |
6YZC
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![BU of 6yzc by Molmil](/molmil-images/mine/6yzc) | |
6RNP
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![BU of 6rnp by Molmil](/molmil-images/mine/6rnp) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,5-bis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-09 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 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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6RG5
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![BU of 6rg5 by Molmil](/molmil-images/mine/6rg5) | |
6ROE
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![BU of 6roe by Molmil](/molmil-images/mine/6roe) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,6-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-12 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.939 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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6RIG
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![BU of 6rig by Molmil](/molmil-images/mine/6rig) | |