5AFY
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![BU of 5afy by Molmil](/molmil-images/mine/5afy) | Thrombin in complex with 3-chloro-benzamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-27 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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5A2M
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![BU of 5a2m by Molmil](/molmil-images/mine/5a2m) | Thrombin Inhibitor | 分子名称: | (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-05-20 | 公開日 | 2016-06-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Thrombin Inhibition To be Published
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5AFZ
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![BU of 5afz by Molmil](/molmil-images/mine/5afz) | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-27 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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4YU1
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![BU of 4yu1 by Molmil](/molmil-images/mine/4yu1) | |
6I2D
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![BU of 6i2d by Molmil](/molmil-images/mine/6i2d) | |
5AHG
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![BU of 5ahg by Molmil](/molmil-images/mine/5ahg) | Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | 分子名称: | ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-02-06 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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6I2C
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![BU of 6i2c by Molmil](/molmil-images/mine/6i2c) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil | 分子名称: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2018-11-01 | 公開日 | 2019-05-15 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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6I2A
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![BU of 6i2a by Molmil](/molmil-images/mine/6i2a) | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil | 分子名称: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | 著者 | Mueller, J.M, Heine, A, Klebe, G. | 登録日 | 2018-11-01 | 公開日 | 2019-05-15 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
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3HFY
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![BU of 3hfy by Molmil](/molmil-images/mine/3hfy) | Mutant of tRNA-guanine transglycosylase (K52M) | 分子名称: | Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Ritschel, T, Klebe, G. | 登録日 | 2009-05-13 | 公開日 | 2009-08-18 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | An Integrative Approach Combining Noncovalent Mass Spectrometry, Enzyme Kinetics and X-ray Crystallography to Decipher Tgt Protein-Protein and Protein-RNA Interaction J.Mol.Biol., 393, 2009
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3UTU
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![BU of 3utu by Molmil](/molmil-images/mine/3utu) | High affinity inhibitor of human thrombin | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | 著者 | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | 登録日 | 2011-11-26 | 公開日 | 2012-08-29 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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4Q4Q
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![BU of 4q4q by Molmil](/molmil-images/mine/4q4q) | tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-15 | 公開日 | 2014-07-09 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme. J.Med.Chem., 57, 2014
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3BIU
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![BU of 3biu by Molmil](/molmil-images/mine/3biu) | Human thrombin-in complex with UB-THR10 | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | 著者 | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | 登録日 | 2007-12-01 | 公開日 | 2007-12-25 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons Angew.Chem.Int.Ed.Engl., 46, 2007
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3BIV
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![BU of 3biv by Molmil](/molmil-images/mine/3biv) | Human thrombin-in complex with UB-THR11 | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | 著者 | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | 登録日 | 2007-12-01 | 公開日 | 2007-12-25 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons Angew.Chem.Int.Ed.Engl., 46, 2007
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5JXQ
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![BU of 5jxq by Molmil](/molmil-images/mine/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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5JT9
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![BU of 5jt9 by Molmil](/molmil-images/mine/5jt9) | Thermolysin in complex with JC106. | 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 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.26 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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5JXN
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![BU of 5jxn by Molmil](/molmil-images/mine/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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5JVI
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![BU of 5jvi by Molmil](/molmil-images/mine/5jvi) | Thermolysin in complex with JC148. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-11 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.12 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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5JSV
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![BU of 5jsv by Molmil](/molmil-images/mine/5jsv) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 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 (1.17 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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4FR1
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![BU of 4fr1 by Molmil](/molmil-images/mine/4fr1) | |
6GTU
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![BU of 6gtu by Molmil](/molmil-images/mine/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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4FSA
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![BU of 4fsa by Molmil](/molmil-images/mine/4fsa) | |
4GI4
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![BU of 4gi4 by Molmil](/molmil-images/mine/4gi4) | |
4GG9
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![BU of 4gg9 by Molmil](/molmil-images/mine/4gg9) | |
5L41
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![BU of 5l41 by Molmil](/molmil-images/mine/5l41) | Thermolysin in complex with JC148 (MPD cryo protectant) | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-24 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.25 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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4GH3
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![BU of 4gh3 by Molmil](/molmil-images/mine/4gh3) | |