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PDB: 805 件
5P7S
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BU of 5p7s by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 325
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 (1.189 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P3M
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BU of 5p3m by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 175
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 (1.189 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
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
4Y5C
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BU of 4y5c by Molmil
Endothiapepsin in complex with fragment 267
分子名称: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, ACETATE ION, Endothiapepsin, ...
著者Wang, X, 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 (1.19 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
to be published
5R24
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BU of 5r24 by Molmil
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry F04, DMSO-free
分子名称: Endothiapepsin, N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
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 (1.19 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P3Z
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BU of 5p3z by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 188
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 (1.196 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P1X
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BU of 5p1x by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 116
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 (1.196 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P6I
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BU of 5p6i by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 279
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 (1.198 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P63
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BU of 5p63 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 264
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 (1.199 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4B
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BU of 5p4b by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 200
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 (1.199 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P5O
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BU of 5p5o by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 249
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 (1.199 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8M
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BU of 5p8m by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 355
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 (1.199 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
8C72
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BU of 8c72 by Molmil
Pyrrolidine fragment 10b bound to endothiapepsin
分子名称: (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL
著者Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
登録日2023-01-12
公開日2023-05-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
5P3U
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BU of 5p3u by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 183
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 (1.2 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y39
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BU of 4y39 by Molmil
Endothiapepsin in complex with fragment 75
分子名称: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ...
著者Schiebel, J, 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 (1.2 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5QB5
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BU of 5qb5 by Molmil
Crystal structure of Endothiapepsin-FRG056 complex
分子名称: (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, Endothiapepsin, ...
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 (1.2 Å)
主引用文献Crystal structure of Endothiapepsin
To be published
4ZEA
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BU of 4zea by Molmil
Endothiapepsin in complex with fragment B91
分子名称: 1,2-ETHANEDIOL, 2-IMINOBIOTIN, ACETATE ION, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-04-20
公開日2016-05-04
最終更新日2016-05-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
5P0S
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BU of 5p0s by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 75
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 (1.2 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5SAM
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BU of 5sam by Molmil
Endothiapepsin in complex with compound FU5-3
分子名称: 3-amino-1H-isoindol-1-one, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
登録日2021-05-28
公開日2021-09-01
最終更新日2021-09-29
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
分子名称: Endothiapepsin, GLYCEROL, SULFATE ION
著者Radeva, N, Koester, H, Heine, A, Klebe, G.
登録日2016-11-07
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.201 Å)
主引用文献Comparison of cocktail versus single soaking experiments
To Be Published
5R3K
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BU of 5r3k by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 44, 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 (1.207 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P5B
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BU of 5p5b by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 236
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 (1.209 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P6E
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BU of 5p6e by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 275
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 (1.209 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4YD5
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BU of 4yd5 by Molmil
Endothiapepsin in complex with fragment 236
分子名称: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Stieler, M, Heine, A, Klebe, G.
登録日2015-02-20
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.209 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5P34
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BU of 5p34 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 157
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 (1.209 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

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