2ZHF
| Exploring thrombin S3 pocket | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ... | 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 (1.98 Å) | Cite: | Exploring thrombin S3 pocket To be Published
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2ZNK
| Thrombin Inhibition | Descriptor: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-04-26 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J.Mol.Biol., 397, 2010
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3BC4
| I84V HIV-1 protease in complex with a pyrrolidine diester | Descriptor: | 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-12 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors Chemmedchem, 3, 2008
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3BHE
| HIV-1 protease in complex with a three armed pyrrolidine derivative | Descriptor: | N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-28 | Release date: | 2008-12-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | HIV-1 protease in complex with a three armed pyrrolidine derivative To be Published
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3BAZ
| Structure of hydroxyphenylpyruvate reductase from coleus blumei in complex with NADP+ | Descriptor: | Hydroxyphenylpyruvate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Janiak, V, Klebe, G, Petersen, M, Heine, A. | Deposit date: | 2007-11-09 | Release date: | 2008-11-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth Acta Crystallogr.,Sect.D, 66, 2010
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3BGB
| HIV-1 protease in complex with a isobutyl decorated oligoamine | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-11-26 | Release date: | 2008-09-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors Bioorg.Med.Chem., 16, 2008
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3BA1
| Structure of hydroxyphenylpyruvate reductase from coleus blumei | Descriptor: | Hydroxyphenylpyruvate reductase | Authors: | Janiak, V, Klebe, G, Petersen, M, Heine, A. | Deposit date: | 2007-11-07 | Release date: | 2008-11-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth. Acta Crystallogr.,Sect.D, 66, 2010
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3BLL
| TGT mutant in complex with Boc-preQ1 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2007-12-11 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor Plos One, 8, 2013
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3BLO
| TGT mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2007-12-11 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor Plos One, 8, 2013
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3BLD
| tRNA guanine transglycosylase V233G mutant preQ1 complex structure | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Tidten, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2007-12-11 | Release date: | 2008-12-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor Plos One, 8, 2013
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4Y36
| Endothiapepsin in complex with fragment 4 | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y39
| Endothiapepsin in complex with fragment 75 | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3G
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4Y3X
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4Y4A
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4Y3P
| Endothiapepsin in complex with fragment 17 | Descriptor: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3M
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4Y3H
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4Y51
| Endothiapepsin in complex with fragment 52 | Descriptor: | 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y5B
| Endothiapepsin in complex with fragment 261 | Descriptor: | 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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4Y5P
| Endothiapepsin in complex with fragment 338 | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.229 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3F
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4Y3W
| Endothiapepsin in complex with fragment 35 | Descriptor: | (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3T
| Endothiapepsin in complex with fragment 207 | Descriptor: | (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
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4Y5A
| Endothiapepsin in complex with fragment 206 | Descriptor: | 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
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