4MZN
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![BU of 4mzn by Molmil](/molmil-images/mine/4mzn) | Thermolysin in complex with UBTLN59 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-30 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.172 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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1Y5X
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![BU of 1y5x by Molmil](/molmil-images/mine/1y5x) | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | Deposit date: | 2004-12-03 | Release date: | 2005-12-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding J.Mol.Biol., 370, 2007
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4N5P
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![BU of 4n5p by Molmil](/molmil-images/mine/4n5p) | Thermolysin in complex with UBTLN20 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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6HXD
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![BU of 6hxd by Molmil](/molmil-images/mine/6hxd) | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-17 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.119 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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6I2F
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![BU of 6i2f by Molmil](/molmil-images/mine/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
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![BU of 6i1u by Molmil](/molmil-images/mine/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
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![BU of 6i3e by Molmil](/molmil-images/mine/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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5HCT
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![BU of 5hct by Molmil](/molmil-images/mine/5hct) | Endothiapepsin in complex with biacylhydrazone | Descriptor: | 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2016-07-20 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry. Angew.Chem.Int.Ed.Engl., 55, 2016
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6I51
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![BU of 6i51 by Molmil](/molmil-images/mine/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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7ADG
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![BU of 7adg by Molmil](/molmil-images/mine/7adg) | Cocktail experiment G: fragments 216 and 338 at 90 mM concentration in complex with Endothiapepsin | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Klebe, G, Heine, A, Schiebel, J, Koester, H. | Deposit date: | 2020-09-14 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.0794636 Å) | Cite: | Comparison of Cocktail Screening in X-Ray Crystallography vs NMR To Be Published
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5ISK
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![BU of 5isk by Molmil](/molmil-images/mine/5isk) | |
6GTB
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![BU of 6gtb by Molmil](/molmil-images/mine/6gtb) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | Descriptor: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | Deposit date: | 2018-06-18 | Release date: | 2019-09-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.619 Å) | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization To Be Published
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5IS4
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![BU of 5is4 by Molmil](/molmil-images/mine/5is4) | |
6HR3
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![BU of 6hr3 by Molmil](/molmil-images/mine/6hr3) | Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-09-26 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 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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6I0W
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![BU of 6i0w by Molmil](/molmil-images/mine/6i0w) | Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide | Descriptor: | 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.04 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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5HCO
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![BU of 5hco by Molmil](/molmil-images/mine/5hco) | Endothiapepsin in complex with hydrazide | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-01-04 | Release date: | 2017-01-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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6HQX
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![BU of 6hqx by Molmil](/molmil-images/mine/6hqx) | Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-09-25 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.097 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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5ISJ
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![BU of 5isj by Molmil](/molmil-images/mine/5isj) | |
6H7C
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![BU of 6h7c by Molmil](/molmil-images/mine/6h7c) | |
6HSX
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![BU of 6hsx by Molmil](/molmil-images/mine/6hsx) | Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-10-02 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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6I2D
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4KWO
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![BU of 4kwo by Molmil](/molmil-images/mine/4kwo) | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 3 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2013-05-24 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
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1P0D
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![BU of 1p0d by Molmil](/molmil-images/mine/1p0d) | CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) CRYSTALLISED AT PH 5.5 | Descriptor: | Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2003-04-10 | Release date: | 2003-09-30 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Flexible adaptations in the structure of the tRNA-modifying enzyme
tRNA-guanine transglycosylase and their implications for substrate selectivity,
reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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6I2C
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![BU of 6i2c by Molmil](/molmil-images/mine/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
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![BU of 6i2a by Molmil](/molmil-images/mine/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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