6RKQ
 
 | | Crystal Structure of TGT in complex with N2-methyl-8-(prop-1-yn-1-yl)-3H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | | 分子名称: | (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Hassaan, E, Heine, A, Klebe, G. | | 登録日 | 2019-04-30 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.665 Å) | | 主引用文献 | Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.
J.Med.Chem., 63, 2020
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6RKT
 | | Crystal Structure of TGT in complex with N2-methyl-1H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Hassaan, E, Heine, A, Klebe, G. | | 登録日 | 2019-04-30 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.746 Å) | | 主引用文献 | Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.
J.Med.Chem., 63, 2020
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5M0U
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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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1ZGE
 | | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE, Carbonic anhydrase II, ... | | 著者 | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | 登録日 | 2005-04-21 | | 公開日 | 2006-05-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | carbonic anhydrase II in complex with p-Sulfonamido-o,o'-dichloroaniline as sulfonamide inhibitor
To be Published
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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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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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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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4Q4M
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-4-phenyl-1,2-dihydro-1,3,5-triazin-2-one | | 分子名称: | 6-amino-4-phenyl-1,3,5-triazin-2(1H)-one, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-04-15 | | 公開日 | 2015-06-10 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.621 Å) | | 主引用文献 | 5-Azacytosines as a Novel Scaffold to Inhibit Z. mobilis TGT with Expected Improved Bioavailability and Synthetic Accessibility
To be Published
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1ZGF
 | | carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE, Carbonic anhydrase II, ... | | 著者 | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | 登録日 | 2005-04-21 | | 公開日 | 2006-05-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | carbonic anhydrase II in complex with trichloromethiazide as sulfonamide inhibitor
To be Published
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1Z8A
 | | 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 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (0.95 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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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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1Z9Y
 | | carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor | | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID, Carbonic anhydrase II, ... | | 著者 | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | | 登録日 | 2005-04-05 | | 公開日 | 2006-05-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
To be Published
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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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5JZY
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-05-17 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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3LS7
 | | Crystal structure of Thermolysin in complex with Xenon | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Behnen, J, Klebe, G, Heine, A, Brumshtein, B. | | 登録日 | 2010-02-12 | | 公開日 | 2011-02-23 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data
To be Published
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4PRR
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4PRT
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3M2Y
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6SPU
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid | | 分子名称: | 3-AMINOBENZOIC ACID, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-09-02 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6SQ1
 | | Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2019-09-03 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | A crystallographic study of cAMP-dependent Protein Kinase A in complex with different Fasudil-derivatives
To Be Published
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4NKC
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4FRC
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5LCE
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide | | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-06-21 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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5LPD
 | | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide | | 分子名称: | (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Sandner, A, Heine, A, Klebe, G. | | 登録日 | 2016-08-12 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding.
J.Med.Chem., 62, 2019
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