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PDB: 805 件
5P35
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BU of 5p35 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 158
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 (1.24 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5DR3
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BU of 5dr3 by Molmil
Endothiapepsin in complex with fragment 333
分子名称: 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ...
著者Schiebel, J, Heine, A, Klebe, G.
登録日2015-09-15
公開日2016-09-28
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
5P8H
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BU of 5p8h by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 350
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 (1.24 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P14
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BU of 5p14 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 87
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 (1.24 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5QB8
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BU of 5qb8 by Molmil
Crystal structure of Endothiapepsin-FRG080 complex
分子名称: (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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 (1.24 Å)
主引用文献Crystal structure of Endothiapepsin
To be published
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
4Y5B
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BU of 4y5b by Molmil
Endothiapepsin in complex with fragment 261
分子名称: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ...
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 (1.24 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
to be published
7BKV
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BU of 7bkv by Molmil
Endothiapepsin structure obtained at 100K with fragment AC39729 bound
分子名称: 5-fluoranylpyridin-2-amine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A.
登録日2021-01-17
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Endothiapepsin structure obtained at 100K with fragment AC39729 bound
To Be Published
7BKS
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BU of 7bks by Molmil
100K endothiapepsin structure obtained in presence of 40 mM DMSO
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A.
登録日2021-01-17
公開日2022-03-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献100K endothiapepsin structure obtained in presence of 40 mM DMSO
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
5OZE
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BU of 5oze by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 25
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 (1.241 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4D
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BU of 5p4d by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 202
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 (1.247 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4N
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BU of 5p4n by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 212
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 (1.247 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4Z
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BU of 5p4z by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 224
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 (1.248 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4YD3
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BU of 4yd3 by Molmil
Endothiapepsin in complex with fragment 224
分子名称: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
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 (1.248 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5P7A
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BU of 5p7a by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 307
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 (1.248 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P31
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BU of 5p31 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 154
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 (1.249 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y48
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BU of 4y48 by Molmil
Endothiapepsin in complex with fragment B50
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
登録日2015-02-10
公開日2016-02-17
最終更新日2016-05-11
実験手法X-RAY DIFFRACTION (1.249 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
5LWR
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BU of 5lwr by Molmil
Endothiapepsin in complex with a derivative of fragment 177
分子名称: 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ...
著者Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G.
登録日2016-09-19
公開日2017-08-09
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.249 Å)
主引用文献A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5P0F
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BU of 5p0f by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 62
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 (1.249 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P0R
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BU of 5p0r by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 74
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 (1.249 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P3O
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BU of 5p3o by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 177
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 (1.249 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P1L
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BU of 5p1l by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 104
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 (1.249 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
8C6Q
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BU of 8c6q by Molmil
Fragment screening hit II bound to endothiapepsin
分子名称: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, 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 (1.25 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
5P3L
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BU of 5p3l by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 174
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 (1.25 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

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件を2024-07-17に公開中

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