4ICC
| Crystal structure of human AKR1B10 complexed with NADP+ and JF0064 | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | Deposit date: | 2012-12-10 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr.,Sect.D, 70, 2014
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4IGS
| Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064 | Descriptor: | 2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Porte, S, de Lera, A.R, Martin, M.J, de la Fuente, J.A, Klebe, G, Farres, J, Pares, X, Podjarny, A. | Deposit date: | 2012-12-18 | Release date: | 2014-03-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr.,Sect.D, 70, 2014
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3C2Y
| tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-2-methyl-1,7-dihydro-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2008-01-26 | Release date: | 2009-02-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT Chembiochem, 10, 2009
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3EGK
| KNOBLE Inhibitor | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | Deposit date: | 2008-09-10 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew.Chem.Int.Ed.Engl., 46, 2007
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3EQ0
| Thrombin Inhibitor | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G, Steinmetzer, T. | Deposit date: | 2008-09-30 | Release date: | 2009-08-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Thrombin Inhibition To be Published
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3F68
| Thrombin Inhibition | Descriptor: | Hirudin variant-2, N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Prothrombin, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-11-05 | Release date: | 2009-10-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin. J.Mol.Biol., 391, 2009
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2Z1V
| tRNA guanine transglycosylase E235Q mutant apo structure, pH 8.5 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | Deposit date: | 2007-05-15 | Release date: | 2007-11-06 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.55 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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3F2P
| Thermolysin inhibition | Descriptor: | 3-methyl-2-(propanoyloxy)benzoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2008-10-30 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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5M6Y
| Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2016-10-26 | Release date: | 2018-06-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.367 Å) | Cite: | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands To be Published
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3DHK
| Bisphenylic Thrombin Inhibitors | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-06-18 | Release date: | 2009-05-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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5M75
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3F28
| Thermolysin inhibition | Descriptor: | 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2008-10-29 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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3FCQ
| Thermolysin inhibition | Descriptor: | 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | Authors: | Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G. | Deposit date: | 2008-11-22 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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3FB0
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3FBO
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5M71
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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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3D49
| Thrombin Inhibition | Descriptor: | BENZAMIDINE, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-05-14 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Understanding Thrombin Inhibition To be Published
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5N3B
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5N3N
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CARNITINE, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.224 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To be Published
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5N1O
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5N3J
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-NITROBENZOIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
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3DUX
| Understanding Thrombin Inhibition | Descriptor: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-07-18 | Release date: | 2009-06-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
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5N1N
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5N3C
| cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl(thiophen-3-yl)methylidene]azanium, cAMP dependent protein kinase inhibitor alpha-like protein, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.772 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
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