2QZR
 
 | | tRNA-Guanine Transglycosylase(TGT) in Complex with 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Hoertner, S.R, Ritschel, T, Stengl, B, Kramer, C, Schweizer, W.B, Wagner, B, Kansy, M, Klebe, G, Diederich, F. | | Deposit date: | 2007-08-17 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Potent Inhibitors of tRNA-Guanine Transglycosylase, an Enzyme Linked to the Pathogenicity of the Shigella Bacterium: Charge-Assisted Hydrogen Bonding.
Angew.Chem.Int.Ed.Engl., 46, 2007
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2R3T
 | | I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-30 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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2R3W
 | | I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-30 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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2QNN
 | | HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2R38
 | | I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-08-29 | | Release date: | 2008-09-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease
J.Mol.Biol., 383, 2008
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4Y39
 | | 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: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y36
 | | Endothiapepsin in complex with fragment 4 | | Descriptor: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, 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 (1.59 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3P
 | | Endothiapepsin in complex with fragment 17 | | Descriptor: | 1-(6-methylpyrimidin-4-yl)azepane, Endothiapepsin, GLYCEROL | | 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 (1.55 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3M
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4Y41
 | | Endothiapepsin in complex with fragment 112 | | Descriptor: | (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine, 1,2-ETHANEDIOL, ACETATE ION, ... | | 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 (1.403 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3G
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4Y4T
 | | Endothiapepsin in complex with fragment 114 | | Descriptor: | 1,2-ETHANEDIOL, 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile, 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 (1.301 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y54
 | | Endothiapepsin in complex with fragment 56 | | Descriptor: | (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | 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 (1.61 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3X
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4Y5E
 | | Endothiapepsin in complex with fragment 268 | | Descriptor: | (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide, 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 (1.116 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
to be published
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4Y4A
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4Y5N
 | | Endothiapepsin in complex with fragment 337 | | Descriptor: | 1,2-ETHANEDIOL, 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | 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 (1.29 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5J9M
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4Y3L
 | | 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
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4Y4B
 | | 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
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4Y3E
 | | 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
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4Y3Q
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4Y4U
 | | 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
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4Y4Z
 | | 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
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4Y58
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