6H62
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![BU of 6h62 by Molmil](/molmil-images/mine/6h62) | QTRT1, the catalytic subunit of murine tRNA-Guanine Transglycosylase | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase catalytic subunit 1, ZINC ION | Authors: | Behrens, C, Heine, A, Reuter, K. | Deposit date: | 2018-07-26 | Release date: | 2019-08-14 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.684 Å) | Cite: | Structural and Biochemical Investigation of the Heterodimeric Murine tRNA-Guanine Transglycosylase. Acs Chem.Biol., 17, 2022
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3QTV
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![BU of 3qtv by Molmil](/molmil-images/mine/3qtv) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3QWC
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![BU of 3qwc by Molmil](/molmil-images/mine/3qwc) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-28 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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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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6FSO
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![BU of 6fso by Molmil](/molmil-images/mine/6fso) | Crystal Structure of TGT in complex with methyl({[5-(pyridin-3-yloxy)furan-2-yl]methyl})amine | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2018-02-20 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 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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6H7C
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![BU of 6h7c by Molmil](/molmil-images/mine/6h7c) | |
3QTO
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![BU of 3qto by Molmil](/molmil-images/mine/3qto) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-02-23 | Release date: | 2012-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3QX5
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![BU of 3qx5 by Molmil](/molmil-images/mine/3qx5) | Thrombin Inhibition by Pyridin Derivatives | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide, GLYCEROL, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-03-01 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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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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3RLW
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![BU of 3rlw by Molmil](/molmil-images/mine/3rlw) | Human Thrombin in complex with MI328 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMO
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![BU of 3rmo by Molmil](/molmil-images/mine/3rmo) | Human Thrombin in complex with MI004 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RM0
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![BU of 3rm0 by Molmil](/molmil-images/mine/3rm0) | Human Thrombin in complex with MI354 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMM
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![BU of 3rmm by Molmil](/molmil-images/mine/3rmm) | Human Thrombin in complex with MI332 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RM2
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![BU of 3rm2 by Molmil](/molmil-images/mine/3rm2) | Human Thrombin in complex with MI003 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RML
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![BU of 3rml by Molmil](/molmil-images/mine/3rml) | Human Thrombin in complex with MI331 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RLY
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![BU of 3rly by Molmil](/molmil-images/mine/3rly) | Human Thrombin in complex with MI329 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-20 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3RMN
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![BU of 3rmn by Molmil](/molmil-images/mine/3rmn) | Human Thrombin in complex with MI341 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | Authors: | Biela, A, Heine, A, Klebe, G. | Deposit date: | 2011-04-21 | Release date: | 2012-04-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect J.Med.Chem., 55, 2012
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3PSY
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![BU of 3psy by Molmil](/molmil-images/mine/3psy) | Endothiapepsin in complex with an inhibitor based on the Gewald reaction | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-12-02 | Release date: | 2011-12-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
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2Z1W
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![BU of 2z1w by Molmil](/molmil-images/mine/2z1w) | tRNA guanine transglycosylase TGT E235Q mutant in complex with BDI (2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE) | Descriptor: | 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | Deposit date: | 2007-05-16 | Release date: | 2007-11-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies J.Mol.Biol., 374, 2007
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2ZDK
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![BU of 2zdk by Molmil](/molmil-images/mine/2zdk) | Exploring Trypsin S3 Pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Baum, B, Brandt, T, Heine, A, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties J.Mol.Biol., 405, 2011
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2ZDV
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![BU of 2zdv by Molmil](/molmil-images/mine/2zdv) | Exploring Thrombin S1 pocket | Descriptor: | D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide, Hirudin variant-1, PHOSPHATE ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2007-11-29 | Release date: | 2008-10-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Exploring Thrombin S1 pocket To be Published
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2ZHE
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![BU of 2zhe by Molmil](/molmil-images/mine/2zhe) | Exploring thrombin S3 pocket | Descriptor: | Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ... | Authors: | Brandt, T, Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-04 | Release date: | 2009-02-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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