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5DPE
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BU of 5dpe by Molmil
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
5DPF
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BU of 5dpf by Molmil
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 (1.47 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
8DFQ
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BU of 8dfq by Molmil
Ectodomain of full-length KIT(T417I,delta418-419)-SCF dimers
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Mast/stem cell growth factor receptor Kit, ...
著者Krimmer, S.G, Bertoletti, N, Mi, W, Schlessinger, J.
登録日2022-06-22
公開日2023-03-29
最終更新日2023-04-05
実験手法ELECTRON MICROSCOPY (3.96 Å)
主引用文献Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention.
Proc.Natl.Acad.Sci.USA, 120, 2023
8DFM
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BU of 8dfm by Molmil
Ectodomain of full-length wild-type KIT-SCF dimers
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Mast/stem cell growth factor receptor Kit, ...
著者Krimmer, S.G, Bertoletti, N, Mi, W, Schlessinger, J.
登録日2022-06-22
公開日2023-03-29
最終更新日2023-04-05
実験手法ELECTRON MICROSCOPY (3.45 Å)
主引用文献Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention.
Proc.Natl.Acad.Sci.USA, 120, 2023
5J25
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BU of 5j25 by Molmil
Endothiapepsin in complex with fragment 158
分子名称: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2016-03-29
公開日2017-04-05
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5JS3
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BU of 5js3 by Molmil
Thermolysin in complex with JC114.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-07
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.16 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
5JSS
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BU of 5jss by Molmil
Thermolysin in complex with JC149.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-09
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.19 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
5JT9
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BU of 5jt9 by Molmil
Thermolysin in complex with JC106.
分子名称: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Krimmer, S.G, Cramer, J, Heine, A, Klebe, G.
登録日2016-05-09
公開日2016-12-21
実験手法X-RAY DIFFRACTION (1.26 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
5JXN
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BU of 5jxn by Molmil
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
4Y37
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BU of 4y37 by Molmil
Endothiapepsin in complex with fragement 305
分子名称: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3G
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BU of 4y3g by Molmil
Endothiapepsin in complex with fragment 285
分子名称: Endothiapepsin, GLYCEROL, N-[3-(aminomethyl)phenyl]acetamide
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3X
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BU of 4y3x by Molmil
Endothiapepsin in complex with fragment 171
分子名称: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y44
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BU of 4y44 by Molmil
Endothiapepsin in complex with fragment 164
分子名称: 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3S
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BU of 4y3s by Molmil
Endothiapepsin in complex with fragment 266
分子名称: 6-(dimethylamino)pyridine-3-carboxylic acid, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y47
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BU of 4y47 by Molmil
Endothiapepsin in complex with fragment 162
分子名称: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3N
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BU of 4y3n by Molmil
Endothiapepsin in complex with fragment 273
分子名称: 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4E
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BU of 4y4e by Molmil
Endothiapepsin in complex with fragment 131
分子名称: ACETATE ION, Endothiapepsin, GLYCEROL, ...
著者Krimmer, S.G, Heine, A, Klebe, G.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-12-28
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4N5P
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BU of 4n5p by Molmil
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
4MXJ
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BU of 4mxj by Molmil
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
4MZN
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BU of 4mzn by Molmil
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
4MTW
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BU of 4mtw by Molmil
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
4N4E
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BU of 4n4e by Molmil
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
4MWP
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BU of 4mwp by Molmil
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
4N66
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BU of 4n66 by Molmil
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
4OI5
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BU of 4oi5 by Molmil
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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