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PDB: 804 results
6RON
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BU of 6ron by Molmil
Endothiapepsin in complex with compound 046
Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ...
Authors:Magari, F, Heine, A, Klebe, G.
Deposit date:2019-05-13
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Endothiapepsin in complex with compound 046
To Be Published
5RD5
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BU of 5rd5 by Molmil
PanDDA analysis group deposition -- Endothiapepsin ground state model 27
Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
Authors:Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G.
Deposit date:2020-03-24
Release date:2020-06-03
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P4W
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BU of 5p4w by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 221
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 (1.15 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
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
5P6A
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BU of 5p6a by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 271
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 (1.158 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P4G
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BU of 5p4g by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 205
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 (1.159 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y3L
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BU of 4y3l by Molmil
Endothiapepsin in complex with fragment 205
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published
5R3X
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BU of 5r3x by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 57, DMSO-Free
Descriptor: Endothiapepsin
Authors:Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
Deposit date:2020-02-13
Release date:2020-06-03
Last modified:2020-07-08
Method:X-RAY DIFFRACTION (1.165 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P7D
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BU of 5p7d by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 310
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 (1.169 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P2R
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BU of 5p2r by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 144
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 (1.169 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P5Z
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BU of 5p5z by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 260
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 (1.169 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P5J
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BU of 5p5j by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 244
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 (1.169 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4Y3A
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BU of 4y3a by Molmil
Endothiapepsin in complex with fragment 181
Descriptor: 1,2-ETHANEDIOL, 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published
5SAS
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BU of 5sas by Molmil
Endothiapepsin in complex with compound FU290-2
Descriptor: (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate, BROMIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S.
Deposit date:2021-05-28
Release date:2021-09-01
Last modified:2021-09-29
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Acta Crystallogr D Struct Biol, 77, 2021
4Y3Q
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BU of 4y3q by Molmil
Endothiapepsin in complex with fragment 109
Descriptor: 4-(diethylamino)benzohydrazide, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y58
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BU of 4y58 by Molmil
Endothiapepsin in complex with fragment 260
Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Wang, X, Heine, A, Klebe, G.
Deposit date:2015-02-11
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
to be published
5P3E
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BU of 5p3e by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 167
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 (1.17 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P3S
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BU of 5p3s by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 181
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 (1.17 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P7L
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BU of 5p7l by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 318
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 (1.17 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5HCO
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BU of 5hco by Molmil
Endothiapepsin in complex with hydrazide
Descriptor: 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-01-04
Release date:2017-01-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5P1Q
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BU of 5p1q by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 109
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 (1.17 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
5P48
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BU of 5p48 by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 197
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 (1.17 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016
4ZE6
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BU of 4ze6 by Molmil
Endothiapepsin in complex with fragment B39
Descriptor: 1,2-ETHANEDIOL, 7-aminoheptanoic acid, ACETATE ION, ...
Authors:Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
Deposit date:2015-04-20
Release date:2016-05-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.17 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
5R3B
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BU of 5r3b by Molmil
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 35, DMSO-Free
Descriptor: Endothiapepsin
Authors:Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S.
Deposit date:2020-02-13
Release date:2020-06-03
Last modified:2020-07-08
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
5P3A
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BU of 5p3a by Molmil
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 163
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 (1.177 Å)
Cite:High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.
Structure, 24, 2016

221716

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