5LAK
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![BU of 5lak by Molmil](/molmil-images/mine/5lak) | Ligand-bound structure of Cavally Virus 3CL Protease | 分子名称: | 3Cl Protease, BEZ-TYR-TYR-ASN-ECC Peptide inhibitor, PENTAETHYLENE GLYCOL, ... | 著者 | Kanitz, M, Heine, A, Diederich, W.E. | 登録日 | 2016-06-14 | 公開日 | 2017-07-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.299 Å) | 主引用文献 | Structural basis for catalysis and substrate specificity of a 3C-like cysteine protease from a mosquito mesonivirus. Virology, 533, 2019
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5L8P
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![BU of 5l8p by Molmil](/molmil-images/mine/5l8p) | Thermolysin in complex with JC114 (PEG400 cryo protectant) | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-06-08 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.29 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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5L3U
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![BU of 5l3u by Molmil](/molmil-images/mine/5l3u) | Thermolysin in complex with JC149 (MPD cryo protectant) | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ... | 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 (1.23 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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5LCP
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5LCT
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![BU of 5lct by Molmil](/molmil-images/mine/5lct) | |
5LCU
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![BU of 5lcu by Molmil](/molmil-images/mine/5lcu) | |
5LL8
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![BU of 5ll8 by Molmil](/molmil-images/mine/5ll8) | |
5LPS
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![BU of 5lps by Molmil](/molmil-images/mine/5lps) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | 分子名称: | 1,2-ETHANEDIOL, 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2016-08-14 | 公開日 | 2017-08-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer To be published
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5LCQ
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5LVD
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![BU of 5lvd by Molmil](/molmil-images/mine/5lvd) | Thermolysin in complex with inhibitor (JC67) | 分子名称: | (2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-09-14 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
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5LPO
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![BU of 5lpo by Molmil](/molmil-images/mine/5lpo) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | 分子名称: | 1,2-ETHANEDIOL, 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, GLYCEROL, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2016-08-14 | 公開日 | 2017-08-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer To be published
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5LPT
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![BU of 5lpt by Molmil](/molmil-images/mine/5lpt) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | 分子名称: | 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2016-08-14 | 公開日 | 2017-08-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer To be published
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5LIF
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![BU of 5lif by Molmil](/molmil-images/mine/5lif) | Thermolysin in complex with inhibitor | 分子名称: | (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-07-14 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin. ACS Chem. Biol., 12, 2017
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5M0B
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5LWR
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![BU of 5lwr by Molmil](/molmil-images/mine/5lwr) | Endothiapepsin in complex with a derivative of fragment 177 | 分子名称: | 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ... | 著者 | Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2016-09-19 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.249 Å) | 主引用文献 | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56, 2017
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5M5F
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![BU of 5m5f by Molmil](/molmil-images/mine/5m5f) | Thermolysin in complex with inhibitor and krypton | 分子名称: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-10-21 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
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5M0C
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5M0L
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5LWD
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![BU of 5lwd by Molmil](/molmil-images/mine/5lwd) | Thermolysin in complex with inhibitor (JC96) | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-09-15 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin. ACS Chem. Biol., 12, 2017
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5MA7
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![BU of 5ma7 by Molmil](/molmil-images/mine/5ma7) | Structure of thermolysin in complex with inhibitor (JC306). | 分子名称: | (2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-11-03 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
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5MNP
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5M69
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![BU of 5m69 by Molmil](/molmil-images/mine/5m69) | Thermolysin in complex with inhibitor and xenon | 分子名称: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-10-24 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin. J. Am. Chem. Soc., 139, 2017
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5M71
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5M78
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![BU of 5m78 by Molmil](/molmil-images/mine/5m78) | Human Carbonic Anhydrase II in complex with fragment-like inhibitor. | 分子名称: | 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2016-10-27 | 公開日 | 2017-12-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.077 Å) | 主引用文献 | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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5M6V
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