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3HHA
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BU of 3hha by Molmil
Crystal structure of cathepsin L in complex with AZ12878478
分子名称: ACETATE ION, Cathepsin L1, GLYCEROL, ...
著者Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S.
登録日2009-05-15
公開日2009-06-23
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
7AN4
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BU of 7an4 by Molmil
MlghB, GDP-mannoheptose C3,5 epimerase from Campylobacter jejuni complex with GDP-mannose
分子名称: GUANOSINE-5'-DIPHOSPHATE, Thymidine diphospho-4-keto-rhamnose 3,5-epimerase
著者Naismith, J.H, Woodward, L.
登録日2020-10-10
公開日2020-10-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献MghlB with GDP
To Be Published
7ANJ
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BU of 7anj by Molmil
DdahB, GDP-mannoheptose C3,5 epimerase from Campylobacter jejuni complexed to GDP-mannose
分子名称: GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE, Thymidine diphospho-4-keto-rhamnose 3,5-epimerase
著者Naismith, J.H, Woodward, L.
登録日2020-10-11
公開日2020-10-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献DdhaB with GDP-mannose
To Be Published
7ANH
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BU of 7anh by Molmil
DdhaC
分子名称: GDP-L-fucose synthase
著者Naismith, J.H, Woodward, L.
登録日2020-10-11
公開日2020-10-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献DdhaC
To Be Published
7ANI
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BU of 7ani by Molmil
DdahB, GDP-mannoheptose C3,5 epimerase from Campylobacter jejuni
分子名称: GLYCEROL, Thymidine diphospho-4-keto-rhamnose 3,5-epimerase
著者Naismith, J.H, Woodward, L.
登録日2020-10-11
公開日2020-10-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献DdahB
To Be Published
7ANG
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BU of 7ang by Molmil
MlghB, GDP-mannoheptose C3,5 epimerase from Campylobacter jejuni
分子名称: Thymidine diphospho-4-keto-rhamnose 3,5-epimerase
著者Naismith, J.H, Woodward, L.
登録日2020-10-11
公開日2020-10-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献MghlB
To Be Published
7ANC
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BU of 7anc by Molmil
MlghC, GDP-mannoheptose C4 reductase from Campylobacter jejuni with NADP bound
分子名称: GDP-L-fucose synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Naismith, J.H, Woodward, L.
登録日2020-10-11
公開日2020-10-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献MghlC
To Be Published
5FNH
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BU of 5fnh by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 5-[(3-chloranylphenoxy)methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-11-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLP
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BU of 5flp by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-10-28
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FNM
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BU of 5fnm by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: (~{E})-3-(4-methoxyphenyl)but-2-enoic acid, CARBONIC ANHYDRASE 2, ZINC ION
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-11-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FNJ
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BU of 5fnj by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 2-(4-ethoxyphenyl)ethanoic acid, CARBONIC ANHYDRASE 2, CHLORIDE ION, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-11-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLQ
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BU of 5flq by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 2-(4-phenylmethoxyphenyl)ethanoic acid, CARBONIC ANHYDRASE 2, GLYCEROL, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-10-28
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLO
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BU of 5flo by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, ZINC ION
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-10-28
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLR
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BU of 5flr by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 1.7.6 4-methylpyrimidine-2-sulfonamide, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-10-28
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FNG
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BU of 5fng by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-11-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLS
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BU of 5fls by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: (E)-3-(4-chlorophenyl)but-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-10-28
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FNI
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BU of 5fni by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-11-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FNK
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BU of 5fnk by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, ACETIC ACID, CARBONIC ANHYDRASE 2, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-11-15
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
5FLT
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BU of 5flt by Molmil
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination
分子名称: 3-phenoxybenzoic acid, GLYCEROL, HUMAN CARBONIC ANHYDRASE 2, ...
著者Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A.
登録日2015-10-28
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
1GK5
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BU of 1gk5 by Molmil
Solution Structure the mEGF/TGFalpha44-50 chimeric growth factor
分子名称: Pro-epidermal growth factor,Protransforming growth factor alpha
著者Chamberlin, S.G, Brennan, L, Puddicombe, S.M, Davies, D.E, Turner, D.L.
登録日2001-08-08
公開日2002-08-08
最終更新日2018-03-28
実験手法SOLUTION NMR
主引用文献Solution Structure of the Megf/Tgfalpha44-50 Chimeric Growth Factor.
Eur.J.Biochem., 268, 2001
8SKQ
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BU of 8skq by Molmil
RNA oligonucleotide containing an alpha-(L)-threofuranosyl nucleic acid (TNA)
分子名称: TNA-containing RNA oligonucleotide
著者Harp, J.M, Egli, M.
登録日2023-04-20
公開日2024-02-14
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Shorter Is Better: The alpha-(l)-Threofuranosyl Nucleic Acid Modification Improves Stability, Potency, Safety, and Ago2 Binding and Mitigates Off-Target Effects of Small Interfering RNAs.
J.Am.Chem.Soc., 145, 2023
8W1L
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BU of 8w1l by Molmil
Structure of CSF1R kinase domain in complex with Cpd 32
分子名称: GLYCEROL, Macrophage colony-stimulating factor 1 receptor,CSF1R, SULFATE ION, ...
著者Kothe, M, Chodaparambil, J.
登録日2024-02-16
公開日2024-05-29
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Identification of Selective Imidazopyridine CSF1R Inhibitors.
Acs Med.Chem.Lett., 15, 2024
4O04
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BU of 4o04 by Molmil
Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease
分子名称: 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide, Heat shock protein HSP 90-alpha
著者Zuccola, H.J, Ernst, J.
登録日2013-12-13
公開日2014-12-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
4O0B
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BU of 4o0b by Molmil
Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease
分子名称: 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha
著者Zuccola, H.J, Ernst, J.T.
登録日2013-12-13
公開日2014-04-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
4O05
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BU of 4o05 by Molmil
Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease
分子名称: 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha
著者Zuccola, H.J, Ernst, J.T.
登録日2013-12-13
公開日2014-04-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014

 

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