1Y5U
 
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | 分子名称: | 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Di Fenza, A, Heine, A, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
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1Y3Y
 | | TRYPSIN INHIBITOR COMPLEX | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | | 著者 | Fokkens, J, Klebe, G. | | 登録日 | 2004-11-26 | | 公開日 | 2005-12-06 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
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1Y3U
 | | TRYPSIN INHIBITOR COMPLEX | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | | 著者 | Fokkens, J, Obst, U, Heine, A, Diederich, F, Klebe, G. | | 登録日 | 2004-11-26 | | 公開日 | 2005-12-06 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural and Thermodynamic Characterisation of Protein-Inhibitor-Complexes of Thrombin and Trypsin Inhibitors
To be Published
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1Y3W
 | | TRYPSIN INHIBITOR COMPLEX | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsinogen, ... | | 著者 | Fokkens, J, Klebe, G. | | 登録日 | 2004-11-26 | | 公開日 | 2005-12-06 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
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1Y5A
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | 分子名称: | 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, GLYCEROL, ... | | 著者 | Di Fenza, A, Heine, A, Klebe, G. | | 登録日 | 2004-12-02 | | 公開日 | 2005-12-13 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
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1Y5B
 | | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | | 分子名称: | 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, IMIDAZOLE, ... | | 著者 | Di Fenza, A, Heine, A, Klebe, G. | | 登録日 | 2004-12-02 | | 公開日 | 2005-12-13 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions
Chemmedchem, 2, 2007
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2AGT
 | | Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat | | 分子名称: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | 著者 | Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A. | | 登録日 | 2005-07-27 | | 公開日 | 2005-09-20 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
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3MSN
 | | Crystal structure of Thermolysin in complex with N-methylurea | | 分子名称: | CALCIUM ION, GLYCEROL, N-METHYLUREA, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-04-29 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3MS3
 | | Crystal structure of Thermolysin in complex with Aniline | | 分子名称: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-04-29 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3MSA
 | | Crystal structure of Thermolysin in complex with 3-Bromophenol | | 分子名称: | 3-bromophenol, CALCIUM ION, GLYCEROL, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-04-29 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3MSF
 | | Crystal structure of Thermolysin in complex with Urea | | 分子名称: | CALCIUM ION, GLYCEROL, Thermolysin, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-04-29 | | 公開日 | 2011-05-11 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3NN7
 | | Crystal structure of Thermolysin in complex with 2-bromoacetate | | 分子名称: | CALCIUM ION, Thermolysin, ZINC ION, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-06-23 | | 公開日 | 2011-05-25 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3N21
 | | Crystal structure of Thermolysin in complex with S-1,2-Propandiol | | 分子名称: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-05-17 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3N9W
 | | Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | | 分子名称: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-05-31 | | 公開日 | 2011-05-25 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3N4A
 | | Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | | 分子名称: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | | 著者 | Behnen, J, Heine, A, Klebe, G. | | 登録日 | 2010-05-21 | | 公開日 | 2011-05-25 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3NX8
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5JT7
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5JXQ
 | | TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-2-{[4-(2-HYDROXYETHYL)PHENETHYL]AMINO}-1,7-DIHYDRO-8H-IMIDAZO[4,5-g]QUINAZOLIN-8-ONE | | 分子名称: | 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2016-05-13 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?
Bioorg.Med.Chem., 24, 2016
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5JS3
 | | Thermolysin in complex with JC114. | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | 登録日 | 2016-05-07 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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5JT5
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5JSS
 | | Thermolysin in complex with JC149. | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | 登録日 | 2016-05-09 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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5JT6
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5JSW
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | 分子名称: | 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ... | | 著者 | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | 登録日 | 2016-05-09 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
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3EGK
 | | KNOBLE Inhibitor | | 分子名称: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | 著者 | Baum, B, Heine, A, Klebe, G, Muenzel, M. | | 登録日 | 2008-09-10 | | 公開日 | 2008-09-30 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 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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5JXN
 | | Thermolysin in complex with JC240. | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | 登録日 | 2016-05-13 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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