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PDB: 849 件
4Y5M
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BU of 4y5m by Molmil
Endothiapepsin in complex with fragment 328
分子名称: 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Fu, K, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5P7V
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BU of 5p7v by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 328
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
8Q4B
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BU of 8q4b by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1)
分子名称: (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-08-05
公開日2024-08-14
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
8Q0V
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BU of 8q0v by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-073)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
5P5Q
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BU of 5p5q by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 251
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.284 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5R2W
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BU of 5r2w by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 20, DMSO-Free
分子名称: Endothiapepsin
著者Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
登録日2020-02-13
公開日2020-06-03
最終更新日2020-07-08
実験手法X-RAY DIFFRACTION (1.285 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P84
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BU of 5p84 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 337
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.289 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P38
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BU of 5p38 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 161
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.289 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y5N
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BU of 4y5n by Molmil
Endothiapepsin in complex with fragment 337
分子名称: 1,2-ETHANEDIOL, 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ...
著者Fu, K, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5QBP
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BU of 5qbp by Molmil
Crystal structure of Endothiapepsin-NAT17-347290a complex
分子名称: 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Huschmann, F.
登録日2017-08-04
公開日2020-04-22
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.297 Å)
主引用文献Crystal structure of Endothiapepsin
To be published
5P5F
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BU of 5p5f by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 240
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.298 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4YD6
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BU of 4yd6 by Molmil
Endothiapepsin in complex with fragment 240
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2015-02-21
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.298 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5P2D
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BU of 5p2d by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 131
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5MB7
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BU of 5mb7 by Molmil
Cocktail experiment B: fragments 224 and 236 at 50mM concentration
分子名称: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, Endothiapepsin, GLYCEROL
著者Radeva, N, Koester, H, Heine, A, Klebe, G.
登録日2016-11-07
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献Comparison of cocktail versus single soaking experiments
To Be Published
5QBT
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BU of 5qbt by Molmil
Crystal structure of Endothiapepsin-NAT17-346985 complex
分子名称: (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Huschmann, F.
登録日2017-08-04
公開日2020-04-22
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献Crystal structure of Endothiapepsin
To be published
5P5W
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BU of 5p5w by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 257
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P55
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BU of 5p55 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 230
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8C
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BU of 5p8c by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 345
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
3T7Q
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BU of 3t7q by Molmil
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Koester, H, Heine, A, Klebe, G.
登録日2011-07-30
公開日2012-08-01
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Endothiapepsin in complex with an inhibitor based on the Gewald reaction
To be Published
8Q11
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BU of 8q11 by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126)
分子名称: (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S.
登録日2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
5P0P
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BU of 5p0p by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 72
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
9G34
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BU of 9g34 by Molmil
The HIV protease inhibitor darunavir binding to the active site of Cryphonectria parasitica endothiapepsin
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
著者Falke, S, Senst, J.M, Guenther, S, Meents, A.
登録日2024-07-11
公開日2024-07-24
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献The HIV protease inhibitor darunavir binding to the active site of Cryphonectria parasitica endothiapepsin
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
5P1V
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BU of 5p1v by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 114
分子名称: endothiapepsin
著者Schiebel, J, Heine, A, Klebe, G.
登録日2016-06-28
公開日2016-08-03
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.301 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y4T
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BU of 4y4t by Molmil
Endothiapepsin in complex with fragment 114
分子名称: 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-02-11
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.301 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published

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件を2024-09-18に公開中

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