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PDB: 849 件
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
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
8Q0Z
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BU of 8q0z by Molmil
Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089)
分子名称: (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-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2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
5RCO
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BU of 5rco by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 09
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5R3O
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BU of 5r3o by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 48, 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 (1.217 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P8E
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BU of 5p8e by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 347
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 (1.219 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P3Y
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BU of 5p3y by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 187
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 (1.219 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P88
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BU of 5p88 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 341
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 (1.219 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8P
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BU of 5p8p by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 358
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 (1.219 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P8I
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BU of 5p8i by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 351
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 (1.219 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P82
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BU of 5p82 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 335
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 (1.22 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
3PWW
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BU of 3pww by Molmil
Endothiapepsin in complex with saquinavir
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL
著者Koester, H, Heine, A, Klebe, G.
登録日2010-12-09
公開日2011-12-14
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
5RCH
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BU of 5rch by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 02
分子名称: Endothiapepsin
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P40
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BU of 5p40 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 189
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 (1.228 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P85
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BU of 5p85 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 338
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 (1.229 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y5P
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BU of 4y5p by Molmil
Endothiapepsin in complex with fragment 338
分子名称: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
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 (1.229 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3H
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BU of 4y3h by Molmil
Endothiapepsin in complex with fragment 189
分子名称: 2-(pyridin-3-yl)ethanamine, ACETATE ION, Endothiapepsin, ...
著者Ehrmann, F.R, 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 (1.23 Å)
主引用文献Crystallographic Fragment Sreening of an Entire Library
To Be Published
8Q0Y
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BU of 8q0y by Molmil
Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-085.1)
分子名称: (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-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2023-07-29
公開日2024-08-07
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
5P1W
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BU of 5p1w by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 115
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 (1.23 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5RCI
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BU of 5rci by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 03
分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5RCG
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BU of 5rcg by Molmil
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H11a
分子名称: 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
登録日2020-03-24
公開日2020-06-03
最終更新日2020-06-17
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5DR7
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BU of 5dr7 by Molmil
Endothiapepsin in complex with fragment 311
分子名称: (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ...
著者Heine, A, Schiebel, J, 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 (1.234 Å)
主引用文献Crystallographic Fragment Screening of an Entire Library
To Be Published
5P7E
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BU of 5p7e by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 311
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 (1.234 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P3W
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BU of 5p3w by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 185
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 (1.238 Å)
主引用文献High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

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