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PDB: 804 results
4YD6
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BU of 4yd6 by Molmil
Endothiapepsin in complex with fragment 240
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-21
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.298 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
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
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.298 Å)
Cite: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
Descriptor: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, Endothiapepsin, GLYCEROL
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite: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
Descriptor: (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite: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
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite: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
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P2D
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BU of 5p2d by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 131
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite: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
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite: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
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Koester, H, Heine, A, Klebe, G.
Deposit date:2011-07-30
Release date:2012-08-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Endothiapepsin in complex with an inhibitor based on the Gewald reaction
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
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y4E
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BU of 4y4e by Molmil
Endothiapepsin in complex with fragment 131
Descriptor: ACETATE ION, Endothiapepsin, GLYCEROL, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4T
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BU of 4y4t by Molmil
Endothiapepsin in complex with fragment 114
Descriptor: 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, ACETATE ION, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2015-02-11
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.301 Å)
Cite: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
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.301 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P7J
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BU of 5p7j by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 316
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.307 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4S
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BU of 5p4s by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 217
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.308 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P5R
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BU of 5p5r by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 252
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.308 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P22
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BU of 5p22 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 120
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.309 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y3J
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BU of 4y3j by Molmil
Endothiapepsin in complex with fragment B30
Descriptor: 4-METHYL-HISTIDINE, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2016-05-11
Method:X-RAY DIFFRACTION (1.31 Å)
Cite: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
4KUP
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BU of 4kup by Molmil
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
Descriptor: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2013-05-22
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.311 Å)
Cite:Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
5P2V
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BU of 5p2v by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 148
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.317 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P1P
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BU of 5p1p by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 108
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.319 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P1S
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BU of 5p1s by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 111
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.319 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P06
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BU of 5p06 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 53
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.319 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4U
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BU of 5p4u by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 219
Descriptor: endothiapepsin
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-06-28
Release date:2016-08-03
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.319 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
3T6I
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BU of 3t6i by Molmil
Endothiapepsin in complex with an azepin derivative
Descriptor: (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ...
Authors:Koester, H, Heine, A, Klebe, G.
Deposit date:2011-07-28
Release date:2012-08-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Endothiapepsin in complex with an azepin derivative
To be Published

221716

PDB entries from 2024-06-26

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