3PRS
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![BU of 3prs by Molmil](/molmil-images/mine/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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3PCZ
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![BU of 3pcz by Molmil](/molmil-images/mine/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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3PWW
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![BU of 3pww by Molmil](/molmil-images/mine/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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3PVK
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![BU of 3pvk by Molmil](/molmil-images/mine/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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3NX8
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![BU of 3nx8 by Molmil](/molmil-images/mine/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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3MSN
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![BU of 3msn by Molmil](/molmil-images/mine/3msn) | Crystal structure of Thermolysin in complex with N-methylurea | Descriptor: | CALCIUM ION, GLYCEROL, N-METHYLUREA, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MSF
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![BU of 3msf by Molmil](/molmil-images/mine/3msf) | Crystal structure of Thermolysin in complex with Urea | Descriptor: | CALCIUM ION, GLYCEROL, Thermolysin, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N4A
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![BU of 3n4a by Molmil](/molmil-images/mine/3n4a) | Crystal structure of D-Xylose Isomerase in complex with S-1,2-Propandiol | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, S-1,2-PROPANEDIOL, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-21 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3NN7
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![BU of 3nn7 by Molmil](/molmil-images/mine/3nn7) | Crystal structure of Thermolysin in complex with 2-bromoacetate | Descriptor: | CALCIUM ION, Thermolysin, ZINC ION, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-06-23 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N21
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![BU of 3n21 by Molmil](/molmil-images/mine/3n21) | Crystal structure of Thermolysin in complex with S-1,2-Propandiol | Descriptor: | CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-17 | Release date: | 2011-05-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MS3
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![BU of 3ms3 by Molmil](/molmil-images/mine/3ms3) | Crystal structure of Thermolysin in complex with Aniline | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MSA
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![BU of 3msa by Molmil](/molmil-images/mine/3msa) | Crystal structure of Thermolysin in complex with 3-Bromophenol | Descriptor: | 3-bromophenol, CALCIUM ION, GLYCEROL, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3N9W
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![BU of 3n9w by Molmil](/molmil-images/mine/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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