5JT7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5jt7 by Molmil](/molmil-images/mine/5jt7) | |
3F2P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f2p by Molmil](/molmil-images/mine/3f2p) | Thermolysin inhibition | Descriptor: | 3-methyl-2-(propanoyloxy)benzoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2008-10-30 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
|
|
3F28
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3f28 by Molmil](/molmil-images/mine/3f28) | Thermolysin inhibition | Descriptor: | 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2008-10-29 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
|
|
3FCQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fcq by Molmil](/molmil-images/mine/3fcq) | Thermolysin inhibition | Descriptor: | 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | Authors: | Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G. | Deposit date: | 2008-11-22 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
|
|
5N32
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n32 by Molmil](/molmil-images/mine/5n32) | |
5N1K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1k by Molmil](/molmil-images/mine/5n1k) | |
5N3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3o by Molmil](/molmil-images/mine/5n3o) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3-oxazol-5-yl)aniline, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
3FB0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fb0 by Molmil](/molmil-images/mine/3fb0) | |
3FBO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fbo by Molmil](/molmil-images/mine/3fbo) | |
3FXS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fxs by Molmil](/molmil-images/mine/3fxs) | |
5N1L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1l by Molmil](/molmil-images/mine/5n1l) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-06 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N1E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1e by Molmil](/molmil-images/mine/5n1e) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-06 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.529 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N33
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n33 by Molmil](/molmil-images/mine/5n33) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.434 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 2020
|
|
3DUX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dux by Molmil](/molmil-images/mine/3dux) | Understanding Thrombin Inhibition | Descriptor: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-07-18 | Release date: | 2009-06-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
|
|
5N1D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1d by Molmil](/molmil-images/mine/5n1d) | |
5N37
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n37 by Molmil](/molmil-images/mine/5n37) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.589 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3m by Molmil](/molmil-images/mine/5n3m) | |
3DHK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dhk by Molmil](/molmil-images/mine/3dhk) | Bisphenylic Thrombin Inhibitors | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-06-18 | Release date: | 2009-05-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
|
|
3FLF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3flf by Molmil](/molmil-images/mine/3flf) | Thermolysin inhibition | Descriptor: | CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2008-12-18 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin. Biochim.Biophys.Acta, 1800, 2010
|
|
3FXP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fxp by Molmil](/molmil-images/mine/3fxp) | Thermolysin inhibition | Descriptor: | CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2009-01-21 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thermolysin in complex with triazolic inhibitor To be Published
|
|
5N1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1m by Molmil](/molmil-images/mine/5n1m) | |
5N3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3f by Molmil](/molmil-images/mine/5n3f) | |
3FV4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fv4 by Molmil](/molmil-images/mine/3fv4) | Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2009-01-15 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin. Biochim.Biophys.Acta, 1800, 2010
|
|
3FVP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fvp by Molmil](/molmil-images/mine/3fvp) | Thermolysin inhibition | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Englert, L, Biela, A, Heine, A, Klebe, G. | Deposit date: | 2009-01-16 | Release date: | 2010-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Thermolysin inhibition To be Published
|
|
5N39
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n39 by Molmil](/molmil-images/mine/5n39) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | Descriptor: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2017-02-08 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|