1YPE
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![BU of 1ype by Molmil](/molmil-images/mine/1ype) | Thrombin 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, GLYCEROL, Hirudin, ... | 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 | 2017-10-11 | 実験手法 | X-RAY DIFFRACTION (1.81 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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7APM
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![BU of 7apm by Molmil](/molmil-images/mine/7apm) | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | 分子名称: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-10-18 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance. Angew.Chem.Int.Ed.Engl., 60, 2021
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7APL
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![BU of 7apl by Molmil](/molmil-images/mine/7apl) | |
1ZGF
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![BU of 1zgf by Molmil](/molmil-images/mine/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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1ZGE
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![BU of 1zge by Molmil](/molmil-images/mine/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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1ZFQ
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![BU of 1zfq by Molmil](/molmil-images/mine/1zfq) | carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE, Carbonic anhydrase II, ... | 著者 | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | 登録日 | 2005-04-20 | 公開日 | 2006-05-23 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | carbonic anhydrase II in complex with ethoxzolamidphenole as sulfonamide inhibitor To be Published
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1ZFK
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![BU of 1zfk by Molmil](/molmil-images/mine/1zfk) | carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase II, GLYCEROL, ... | 著者 | Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T. | 登録日 | 2005-04-20 | 公開日 | 2006-05-23 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | carbonic anhydrase II in complex with N-4-sulfonamidphenyl-N'-4-methylbenzosulfonylurease as sulfonamide inhibitor To be Published
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1Z8A
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![BU of 1z8a by Molmil](/molmil-images/mine/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
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![BU of 1z89 by Molmil](/molmil-images/mine/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
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![BU of 1z9y by Molmil](/molmil-images/mine/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
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![BU of 1zh9 by Molmil](/molmil-images/mine/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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7AYW
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![BU of 7ayw by Molmil](/molmil-images/mine/7ayw) | |
7AXV
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![BU of 7axv by Molmil](/molmil-images/mine/7axv) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | 分子名称: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2020-11-10 | 公開日 | 2021-11-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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7AXY
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![BU of 7axy by Molmil](/molmil-images/mine/7axy) | |
7AXW
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![BU of 7axw by Molmil](/molmil-images/mine/7axw) | |
7AXT
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![BU of 7axt by Molmil](/molmil-images/mine/7axt) | |
7AZV
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![BU of 7azv by Molmil](/molmil-images/mine/7azv) | |
1YVM
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![BU of 1yvm by Molmil](/molmil-images/mine/1yvm) | E. coli Methionine Aminopeptidase in complex with thiabendazole | 分子名称: | 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE, COBALT (II) ION, Methionine aminopeptidase, ... | 著者 | Schiffmann, R, Heine, A, Klebe, G, Klein, C.D. | 登録日 | 2005-02-16 | 公開日 | 2005-06-07 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Metal Ions as Cofactors for the Binding of Inhibitors to Methionine Aminopeptidase: A Critical View of the Relevance of In Vitro Metalloenzyme Assays. Angew.Chem.Int.Ed.Engl., 44, 2005
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7B1U
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![BU of 7b1u by Molmil](/molmil-images/mine/7b1u) | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine | 分子名称: | 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine, CHLORIDE ION, Chaperone protein IpgC, ... | 著者 | Gardonyi, M, Heine, A, Klebe, G. | 登録日 | 2020-11-25 | 公開日 | 2021-12-08 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine To be published
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6ZN0
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![BU of 6zn0 by Molmil](/molmil-images/mine/6zn0) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-07-06 | 公開日 | 2020-12-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.59 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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1YP9
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![BU of 1yp9 by Molmil](/molmil-images/mine/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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1YPJ
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![BU of 1ypj by Molmil](/molmil-images/mine/1ypj) | Thrombin 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, Hirudin, Thrombin heavy chain, ... | 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 | 2017-10-11 | 実験手法 | X-RAY DIFFRACTION (1.78 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
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![BU of 1y3v by Molmil](/molmil-images/mine/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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1Y3X
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![BU of 1y3x by Molmil](/molmil-images/mine/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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1Y59
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![BU of 1y59 by Molmil](/molmil-images/mine/1y59) | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | 分子名称: | 2,5-BIS-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 (1.2 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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