4N4E
| Thermolysin in complex with UBTLN58 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-08 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MTW
| Thermolysin in complex with UBTLN36 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-20 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MWP
| Thermolysin in complex with UBTLN46 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-25 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4N66
| Thermolysin in complex with UBTLN37 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-11 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4QX4
| Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A | Descriptor: | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2014-07-18 | Release date: | 2015-04-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.259 Å) | Cite: | Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold. J.Med.Chem., 58, 2015
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4QR6
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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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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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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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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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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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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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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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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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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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3PSU
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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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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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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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3OOG
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