3FCQ
 
 | | Thermolysin inhibition | | 分子名称: | 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | | 著者 | Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G. | | 登録日 | 2008-11-22 | | 公開日 | 2009-12-08 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | 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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3DUX
 | | Understanding Thrombin Inhibition | | 分子名称: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-07-18 | | 公開日 | 2009-06-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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3DHK
 | | Bisphenylic Thrombin Inhibitors | | 分子名称: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | 著者 | Baum, B, Heine, A, Klebe, G. | | 登録日 | 2008-06-18 | | 公開日 | 2009-05-19 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
J.Mol.Biol., 391, 2009
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6GTU
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | | 著者 | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | | 登録日 | 2018-06-19 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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3FLF
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ... | | 著者 | Englert, L, Biela, A, Heine, A, Klebe, G. | | 登録日 | 2008-12-18 | | 公開日 | 2010-01-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
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3FXP
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ... | | 著者 | Englert, L, Heine, A, Klebe, G. | | 登録日 | 2009-01-21 | | 公開日 | 2010-02-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Thermolysin in complex with triazolic inhibitor
To be Published
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3CKT
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | 登録日 | 2008-03-17 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | 登録日 | 2017-10-02 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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3FV4
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Englert, L, Biela, A, Heine, A, Klebe, G. | | 登録日 | 2009-01-15 | | 公開日 | 2010-02-09 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
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3FVP
 | | Thermolysin inhibition | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Englert, L, Biela, A, Heine, A, Klebe, G. | | 登録日 | 2009-01-16 | | 公開日 | 2010-02-09 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Thermolysin inhibition
To be Published
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3DT0
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3FXS
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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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2Z1V
 | | tRNA guanine transglycosylase E235Q mutant apo structure, pH 8.5 | | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-15 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | 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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2Z1X
 | | tRNA guanine transglycosylase E235Q mutant in complex with preQ1 | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K. | | 登録日 | 2007-05-16 | | 公開日 | 2007-11-06 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | 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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1YP9
 | | Trypsin Inhibitor Complex | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G. | | 登録日 | 2005-01-31 | | 公開日 | 2006-01-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 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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2NQZ
 | | Trna-guanine transglycosylase (TGT) mutant in complex with 7-deaza-7-aminomethyl-guanine | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Tidten, N, Heine, A, Reuter, K, Klebe, G. | | 登録日 | 2006-11-01 | | 公開日 | 2007-11-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | 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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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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1Y3X
 | | TRYPSIN INHIBITOR COMPLEX | | 分子名称: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-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 (1.7 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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1Y3V
 | | 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 (1.6 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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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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1ZH9
 | | carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase II, ... | | 著者 | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | 登録日 | 2005-04-23 | | 公開日 | 2006-05-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor
To be Published
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1Z89
 | | Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor | | 分子名称: | 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | | 著者 | Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G. | | 登録日 | 2005-03-30 | | 公開日 | 2006-03-14 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
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