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5HCT
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BU of 5hct by Molmil
Endothiapepsin in complex with biacylhydrazone
Descriptor: 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name), ACETATE ION, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-01-04
Release date:2016-07-20
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry.
Angew.Chem.Int.Ed.Engl., 55, 2016
5DQ5
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BU of 5dq5 by Molmil
Endothiapepsin in complex with fragment 209
Descriptor: 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2015-09-14
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
to be published
5DQ4
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BU of 5dq4 by Molmil
Endothiapepsin in complex with fragment 66
Descriptor: 1-[6-(furan-2-yl)pyridin-3-yl]methanamine, Endothiapepsin, GLYCEROL
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2015-09-14
Release date:2016-09-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
to be published
4LHH
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BU of 4lhh by Molmil
Endothiapepsin in complex with 2mM 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:2013-07-01
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
4LBT
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BU of 4lbt by Molmil
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
Descriptor: (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Winquist, J, Klebe, G.
Deposit date:2013-06-21
Release date:2014-04-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.251 Å)
Cite:Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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
5LWS
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BU of 5lws by Molmil
Endothiapepsin in complex with fragment 177 and a derivative thereof
Descriptor: 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, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWR
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BU of 5lwr by Molmil
Endothiapepsin in complex with a derivative of fragment 177
Descriptor: 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, ...
Authors:Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWU
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BU of 5lwu by Molmil
Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.109 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWT
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BU of 5lwt by Molmil
Endothiapepsin in complex with a methoxylated derivative of fragment 177
Descriptor: 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.069 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5OYX
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BU of 5oyx by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 8
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 (1.654 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZ7
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BU of 5oz7 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 18
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 (1.608 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OYU
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BU of 5oyu by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 5
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 (1.25 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZ3
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BU of 5oz3 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 14
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 (1.754 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZC
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BU of 5ozc by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 23
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 (1.709 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZI
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BU of 5ozi by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 29
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 (1.5 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZT
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BU of 5ozt by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 40
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 (1.8 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
5OYZ
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BU of 5oyz by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 10
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 (1.487 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZ9
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BU of 5oz9 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 20
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 (1.609 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZL
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BU of 5ozl by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 32
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 (1.74 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5OZW
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BU of 5ozw by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 43
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 (1.54 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P09
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BU of 5p09 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 56
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 (1.609 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P0L
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BU of 5p0l by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 68
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 (1.508 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P0Z
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BU of 5p0z by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 82
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 (1.26 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

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