3NX8
 
 | | human cAMP dependent protein kinase in complex with phenol | | Descriptor: | PHENOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-07-13 | | Release date: | 2011-07-13 | | Last modified: | 2012-02-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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1Y3U
 | | TRYPSIN INHIBITOR COMPLEX | | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | | Authors: | Fokkens, J, Obst, U, Heine, A, Diederich, F, Klebe, G. | | Deposit date: | 2004-11-26 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Thermodynamic Characterisation of Protein-Inhibitor-Complexes of Thrombin and Trypsin Inhibitors
To be Published
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1Y3W
 | | TRYPSIN INHIBITOR COMPLEX | | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsinogen, ... | | Authors: | Fokkens, J, Klebe, G. | | Deposit date: | 2004-11-26 | | Release date: | 2005-12-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
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2AGT
 | | Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A. | | Deposit date: | 2005-07-27 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
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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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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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4Y3M
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4Y3H
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4Y5B
 | | 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
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4Y5P
 | | 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
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4Y3F
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4Y3T
 | | 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
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4Y5A
 | | 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
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4Y5L
 | | 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
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4Y3Z
 | | Endothiapepsin in complex with fragment 41 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, 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 (1.12 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y4W
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4Y56
 | | Endothiapepsin in complex with fragment 58 | | Descriptor: | 1,2-ETHANEDIOL, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, DIMETHYL SULFOXIDE, ... | | 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 (1.63 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y45
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4Y4X
 | | Endothiapepsin in complex with fragment 51 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one, DIMETHYL SULFOXIDE, ... | | 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 (1.67 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y57
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4YD4
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4YCK
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2Z7K
 | | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | | Descriptor: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2007-08-24 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
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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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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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