3OXT
 
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3OWP
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | Descriptor: | (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-09-20 | | Release date: | 2011-09-21 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | fragment based drug design on PKA
To be Published
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3OVV
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | Descriptor: | (2S,3S)-butane-2,3-diol, N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-09-17 | | Release date: | 2011-09-21 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | fragment based drug design on PKA
To be Published
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3P0M
 | | Human cAMP-dependent protein kinase in complex with an inhibitor | | Descriptor: | (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-09-29 | | Release date: | 2011-09-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Fragment based drug design on PKA
To be Published
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5MB7
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5MHN
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3POO
 | | human cAMP-dependent protein kinase in complex with an inhibitor | | Descriptor: | (2S,3S)-butane-2,3-diol, N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-23 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | fragment based drug design on PKA
To be Published
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5MB6
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5MHL
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3P2V
 | | Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-10-04 | | Release date: | 2011-08-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase
Biochim.Biophys.Acta, 1810, 2011
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3PLL
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-15 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PMY
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-18 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PGI
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-02 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PI0
 | | Endothiapepsin in complex with a fragment | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-05 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PBD
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PBZ
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-21 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PSU
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3Q70
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3PB5
 | | Endothiapepsin in complex with a fragment | | Descriptor: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-20 | | Release date: | 2011-10-19 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3ONB
 | | Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-08-28 | | Release date: | 2011-08-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
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3ONC
 | | Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose | | Descriptor: | Aldose reductase, BROMIDE ION, CITRIC ACID, ... | | Authors: | Koch, C, Heine, A, Klebe, G. | | Deposit date: | 2010-08-28 | | Release date: | 2011-08-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Radiation damage reveals promising interaction position
J.SYNCHROTRON RADIAT., 18, 2011
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3PCW
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-(trifluoromethyl)benzenecarboximidamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PM4
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-16 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PMU
 | | Endothiapepsin in complex with a fragment | | Descriptor: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol, Endothiapepsin | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-18 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PLD
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-15 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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