6SB9
 
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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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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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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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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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3FGD
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3DO1
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5N3Y
 | | Thermolysin in complex with inhibitor JC267 | | 分子名称: | (2~{S})-3-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | 著者 | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2017-02-09 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.339 Å) | | 主引用文献 | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5DPE
 | | Thermolysin in complex with inhibitor. | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2015-09-12 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.
J. Comput. Aided Mol. Des., 29, 2015
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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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3DO0
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5N31
 | | Thermolysin in complex with inhibitor JC277 | | 分子名称: | (2~{S})-6-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, ... | | 著者 | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2017-02-08 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.368 Å) | | 主引用文献 | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N2Z
 | | Thermolysin in complex with inhibitor JC286 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | 著者 | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2017-02-08 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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5N2T
 | | Thermolysin in complex with inhibitor JC287 | | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | | 著者 | Cramer, J, Krimmer, S.G, Heine, A, Klebe, G. | | 登録日 | 2017-02-08 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.379 Å) | | 主引用文献 | Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.
J. Med. Chem., 60, 2017
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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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4D9W
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5ONR
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8ZM5
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6N4Z
 | | Tetragonal thermolysin (with 50% xylose) plunge cooled in liquid nitrogen to 77 K | | 分子名称: | CALCIUM ION, Thermolysin, ZINC ION, ... | | 著者 | Juers, D.H, Harrison, K, Wu, B. | | 登録日 | 2018-11-20 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | A comparison of gas stream cooling and plunge cooling of macromolecular crystals.
J.Appl.Crystallogr., 52, 2019
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6N4W
 | | Tetragonal thermolysin (with 50% xylose) cryocooled in a nitrogen gas stream to 100 K | | 分子名称: | CALCIUM ION, Thermolysin, ZINC ION, ... | | 著者 | Juers, D.H, Harrison, K, Wu, B. | | 登録日 | 2018-11-20 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | A comparison of gas stream cooling and plunge cooling of macromolecular crystals.
J.Appl.Crystallogr., 52, 2019
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8ZM6
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8ZM4
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6SCK
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3T8D
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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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