3OOG
 
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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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3PRS
 | | Endothiapepsin in complex with ritonavir | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-11-30 | | Release date: | 2011-10-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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3PSU
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3PVK
 | | Secreted aspartic protease 2 in complex with benzamidine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BENZAMIDINE, Candidapepsin-2, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-07 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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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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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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3QBF
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3QIH
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease, ... | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-01-27 | | Release date: | 2012-02-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Novel inhibitors for HIV-1 protease
To be Published
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3N9W
 | | Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | | Authors: | Behnen, J, Heine, A, Klebe, G. | | Deposit date: | 2010-05-31 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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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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3PCZ
 | | Endothiapepsin in complex with benzamidine | | Descriptor: | BENZAMIDINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-19 | | Last modified: | 2021-08-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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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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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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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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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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3QP0
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-02-11 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Novel inhibitors for HIV-1 protease
To be Published
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3QRM
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3PWW
 | | Endothiapepsin in complex with saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-12-09 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
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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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3QN8
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease | | Authors: | Lindemann, I, Heine, A, Klebe, G. | | Deposit date: | 2011-02-08 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.382 Å) | | Cite: | Novel inhibitors for HIV-1 protease
To be Published
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