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4Y4B
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BU of 4y4b by Molmil
Endothiapepsin in complex with fragment 323
Descriptor: 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ...
Authors:Fu, K, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.108 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3E
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BU of 4y3e by Molmil
Endothiapepsin in complex with fragment 5
Descriptor: 1H-isoindol-3-amine, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
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
5J9M
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BU of 5j9m by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 2-(methylamino)-1H-benzo[d]imidazole-5-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-(methylamino)-1H-benzimidazole-5-carboxamide, CHLORIDE ION, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-04-10
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
4Y4U
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BU of 4y4u by Molmil
Endothiapepsin in complex with fragment 14
Descriptor: 1-(4-bromo-2-chlorophenyl)-3-methylthiourea, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
Authors:Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
Deposit date:2015-02-11
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.754 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y4Z
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BU of 4y4z by Molmil
Endothiapepsin in complex with fragment 73
Descriptor: (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, 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 (1.48 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
4Y5K
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BU of 4y5k by Molmil
Endothiapepsin in complex with fragment 274
Descriptor: (1S)-2-amino-1-(4-fluorophenyl)ethanol, ACETATE ION, 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 (1.439 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
to be published
4Y3D
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BU of 4y3d by Molmil
Endothiapepsin in complex with fragment 321
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Fu, K, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.482 Å)
Cite:Crystallographic Fragment Screening of an Entrire Library
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
4Y3H
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BU of 4y3h by Molmil
Endothiapepsin in complex with fragment 189
Descriptor: 2-(pyridin-3-yl)ethanamine, ACETATE ION, Endothiapepsin, ...
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 (1.23 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y51
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BU of 4y51 by Molmil
Endothiapepsin in complex with fragment 52
Descriptor: 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2015-02-11
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y5B
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BU of 4y5b by Molmil
Endothiapepsin in complex with fragment 261
Descriptor: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, 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 (1.24 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
to be published
4Y5P
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BU of 4y5p by Molmil
Endothiapepsin in complex with fragment 338
Descriptor: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Fu, K, Heine, A, Klebe, G.
Deposit date:2015-02-11
Release date:2016-03-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.229 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3F
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BU of 4y3f by Molmil
Endothiapepsin in complex with fragment 78
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DIMETHYL SULFOXIDE, ...
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 (1.4 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3W
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BU of 4y3w by Molmil
Endothiapepsin in complex with fragment 35
Descriptor: (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine, 1,2-ETHANEDIOL, Endothiapepsin, ...
Authors:Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.58 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
4Y3T
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BU of 4y3t by Molmil
Endothiapepsin in complex with fragment 207
Descriptor: (3R)-piperidin-3-yl(piperidin-1-yl)methanone, (3S)-piperidin-3-yl(piperidin-1-yl)methanone, ACETATE ION, ...
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 (1.42 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y5A
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BU of 4y5a by Molmil
Endothiapepsin in complex with fragment 206
Descriptor: 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ...
Authors:Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G.
Deposit date:2015-02-11
Release date:2016-03-02
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y5L
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BU of 4y5l by Molmil
Endothiapepsin in its apo form
Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ...
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 (0.99 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
5JGO
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BU of 5jgo by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-04-20
Release date:2017-05-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
To be published
4Y3R
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BU of 4y3r by Molmil
Endothiapepsin in complex with fragment 306
Descriptor: 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Wang, X, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published

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