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4KTY
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BU of 4kty by Molmil
Fibrin-stabilizing factor with a bound ligand
Descriptor: CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2013-05-21
Release date:2013-12-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants.
Angew.Chem.Int.Ed.Engl., 52, 2013
4GB2
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BU of 4gb2 by Molmil
HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor
Descriptor: (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2012-07-26
Release date:2013-07-31
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.788 Å)
Cite:Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors
To be Published
5MHN
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BU of 5mhn by Molmil
FXIIIa in complex with the inhibitor ZED2360
Descriptor: CALCIUM ION, Coagulation factor XIII A chain, GLYCEROL, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2016-11-24
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:FXIIIa in complex with the inhibitor Mi0621
To Be Published
5MHL
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BU of 5mhl by Molmil
FXIIIa in complex with the inhibitor Mi0621
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Coagulation factor XIII A chain, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2016-11-24
Release date:2017-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:FXIIIa in complex with the inhibitor Mi0621
To Be Published
5MHM
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BU of 5mhm by Molmil
FXIIIa in complex with the inhibitor ZED1630
Descriptor: CALCIUM ION, CHLORIDE ION, Coagulation factor XIII A chain, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2016-11-24
Release date:2017-12-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:FXIIIa in complex with the inhibitor Mi0621
To Be Published
5MHO
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BU of 5mho by Molmil
FXIIIa in complex with the inhibitor ZED2369
Descriptor: CALCIUM ION, Coagulation factor XIII A chain, SULFATE ION, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2016-11-24
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:FXIIIa in complex with the inhibitor ZED2369
To Be Published
4YD5
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BU of 4yd5 by Molmil
Endothiapepsin in complex with fragment 236
Descriptor: 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.209 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4YCY
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BU of 4ycy by Molmil
Endothiapepsin in complex with fragment 218
Descriptor: 2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
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
4YCT
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BU of 4yct by Molmil
Endothiapepsin in complex with fragment 216
Descriptor: 1,2-ETHANEDIOL, 4-(trifluoromethyl)benzenecarboximidamide, ACETATE ION, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4YD3
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BU of 4yd3 by Molmil
Endothiapepsin in complex with fragment 224
Descriptor: 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.248 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4YCK
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BU of 4yck by Molmil
Endothiapepsin in complex with fragment 211
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4YD4
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BU of 4yd4 by Molmil
Endothiapepsin in complex with fragment 227
Descriptor: 1,2-ETHANEDIOL, 4-(bromomethyl)benzoic acid, BROMIDE ION, ...
Authors:Stieler, M, Heine, A, Klebe, G.
Deposit date:2015-02-20
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4YD7
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BU of 4yd7 by Molmil
Endothiapepsin in complex with fragment 255
Descriptor: 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, ACETATE ION, Endothiapepsin, ...
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 (1.419 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
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
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
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
5MB0
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BU of 5mb0 by Molmil
Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin
Descriptor: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Comparison of cocktail versus single soaking experimets
To Be Published
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
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
Descriptor: Endothiapepsin, GLYCEROL, SULFATE ION
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published

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