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3EOS
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BU of 3eos by Molmil
tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Ritschel, T, Heine, A, Klebe, G.
Deposit date:2008-09-29
Release date:2009-09-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
7OWV
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BU of 7owv by Molmil
Crystal structure of IpgC in complex with a follow-up compound based on J20
Descriptor: 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile, CHLORIDE ION, Chaperone protein IpgC, ...
Authors:Gardonyi, M, Heine, A, Klebe, G.
Deposit date:2021-06-19
Release date:2022-07-13
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystal structure of IpgC in complex with a follow-up compound based on J20
To be published
8AUU
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BU of 8auu by Molmil
Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
Descriptor: Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Hubert, L.-S, Heine, A, Klebe, G.
Deposit date:2022-08-25
Release date:2023-09-06
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Human Aldose Reductase Mutant A299G in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
3FGD
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BU of 3fgd by Molmil
Drugscore FP: Thermoylsin in complex with fragment.
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Englert, L, Heine, A, Klebe, G.
Deposit date:2008-12-05
Release date:2009-12-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Drugscore FP: Profiling Protein-Ligand Interactions using Fingerprint Simplicity paired with Knowledge-Based Potential Fields
To be Published
4Y3G
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BU of 4y3g by Molmil
Endothiapepsin in complex with fragment 285
Descriptor: Endothiapepsin, GLYCEROL, N-[3-(aminomethyl)phenyl]acetamide
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y35
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BU of 4y35 by Molmil
Endothiapepsin in complex with fragment 290
Descriptor: 4-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Wang, X, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-03-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.457 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y37
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BU of 4y37 by Molmil
Endothiapepsin in complex with fragement 305
Descriptor: 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
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:2024-10-23
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystallographic Fragment Sreening 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:2024-11-06
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystallographic Fragment Screening 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:2024-10-16
Method:X-RAY DIFFRACTION (1.482 Å)
Cite:Crystallographic Fragment Screening of an Entrire 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:2024-11-20
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Crystallographic Fragment Sreening 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:2024-10-16
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5AFZ
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BU of 5afz by Molmil
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-01-27
Release date:2015-08-26
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
4Y39
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BU of 4y39 by Molmil
Endothiapepsin in complex with fragment 75
Descriptor: 1,2-ETHANEDIOL, 4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide, ACETATE ION, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
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:2024-10-16
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:2024-11-06
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:2024-10-16
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:2024-10-23
Method:X-RAY DIFFRACTION (1.439 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:2024-10-09
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:2024-10-23
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:2024-10-16
Method:X-RAY DIFFRACTION (1.229 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:2024-11-06
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
Last modified:2024-10-09
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:2024-11-20
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:2024-11-06
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published

238582

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