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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3FXS
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3N4A
| Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | 分子名称: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | 著者 | Behnen, J, Heine, A, Klebe, G. | 登録日 | 2010-05-21 | 公開日 | 2011-05-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3NN7
| Crystal structure of Thermolysin in complex with 2-bromoacetate | 分子名称: | CALCIUM ION, Thermolysin, ZINC ION, ... | 著者 | Behnen, J, Heine, A, Klebe, G. | 登録日 | 2010-06-23 | 公開日 | 2011-05-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N21
| Crystal structure of Thermolysin in complex with S-1,2-Propandiol | 分子名称: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | 著者 | Behnen, J, Heine, A, Klebe, G. | 登録日 | 2010-05-17 | 公開日 | 2011-05-25 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N9W
| Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | 分子名称: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | 著者 | Behnen, J, Heine, A, Klebe, G. | 登録日 | 2010-05-31 | 公開日 | 2011-05-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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4N5P
| Thermolysin in complex with UBTLN20 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-10-10 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MXJ
| Thermolysin in complex with UBTLN35 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-26 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.349 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MZN
| Thermolysin in complex with UBTLN59 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-30 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.172 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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3NX8
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4N4E
| Thermolysin in complex with UBTLN58 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-10-08 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MTW
| Thermolysin in complex with UBTLN36 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-20 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MWP
| Thermolysin in complex with UBTLN46 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-09-25 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4N66
| Thermolysin in complex with UBTLN37 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2013-10-11 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4NKC
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3PCZ
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4OI5
| Glycerol-free structure of thermolysin in complex with ubtln58 | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2014-01-18 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 9, 2014
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3PRS
| Endothiapepsin in complex with ritonavir | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-30 | 公開日 | 2011-10-26 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PWW
| Endothiapepsin in complex with saquinavir | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-09 | 公開日 | 2011-12-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3PVK
| Secreted aspartic protease 2 in complex with benzamidine | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-07 | 公開日 | 2011-12-07 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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4PUK
| tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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4PUN
| tRNA-Guanine Transglycosylase (TGT) Apo-Structure pH 7.8 | 分子名称: | DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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4PRT
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4PRR
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4PUJ
| tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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