2ZGB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zgb by Molmil](/molmil-images/mine/2zgb) | Thrombin Inhibition | Descriptor: | D-leucyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-01-21 | Release date: | 2008-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J.Mol.Biol., 397, 2010
|
|
2ZHQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zhq by Molmil](/molmil-images/mine/2zhq) | Thrombin Inhibition | Descriptor: | Hirudin variant-1, N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-08 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J.Mol.Biol., 397, 2010
|
|
2ZI2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zi2 by Molmil](/molmil-images/mine/2zi2) | Thrombin Inhibition | Descriptor: | 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, BENZAMIDINE, Hirudin variant-1, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-02-13 | Release date: | 2009-01-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J.Mol.Biol., 397, 2010
|
|
2ZC9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zc9 by Molmil](/molmil-images/mine/2zc9) | Thrombin in complex with Inhibitor | Descriptor: | D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2007-11-06 | Release date: | 2008-10-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
|
|
4ENH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4enh by Molmil](/molmil-images/mine/4enh) | |
3FRG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3frg by Molmil](/molmil-images/mine/3frg) | |
4R6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r6z by Molmil](/molmil-images/mine/4r6z) | Crystal Structure of CNG mimicking NaK mutant, NaK-ETPP, Cs+ complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CESIUM ION, GLYCINE, ... | Authors: | De March, M, Napolitano, L.M.R, Onesti, S. | Deposit date: | 2014-08-26 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
4R8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r8c by Molmil](/molmil-images/mine/4r8c) | Crystal Structure of CNG mimicking NaK-ETPP mutant in complex with Rb+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCINE, Potassium channel protein, ... | Authors: | De March, M, Napolitano, L.M.R, Onesti, S. | Deposit date: | 2014-09-01 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
3S7I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3s7i by Molmil](/molmil-images/mine/3s7i) | Crystal structure of Ara h 1 | Descriptor: | Allergen Ara h 1, clone P41B, CHLORIDE ION | Authors: | Chruszcz, M, Maleki, S.J, Solberg, R, Minor, W. | Deposit date: | 2011-05-26 | Release date: | 2011-09-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural and Immunologic Characterization of Ara h 1, a Major Peanut Allergen. J.Biol.Chem., 286, 2011
|
|
4RAI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rai by Molmil](/molmil-images/mine/4rai) | Crystal Structure of CNG mimicking NaK-ETPP mutant in complex with Na+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCINE, Potassium channel protein, ... | Authors: | De March, M, Napolitano, L.M.R, Onesti, S. | Deposit date: | 2014-09-10 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
2ZO3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2zo3 by Molmil](/molmil-images/mine/2zo3) | Bisphenylic Thrombin Inhibitors | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-05-05 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin J.Mol.Biol., 391, 2009
|
|
4EYC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eyc by Molmil](/molmil-images/mine/4eyc) | Crystal structure of the cathelin-like domain of human cathelicidin LL-37 (hCLD) | Descriptor: | Cathelicidin antimicrobial peptide | Authors: | Pazgier, M, Pozharski, E, Toth, E, Lu, W. | Deposit date: | 2012-05-01 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Analysis of the Pro-Domain of Human Cathelicidin, LL-37. Biochemistry, 52, 2013
|
|
2BXJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2bxj by Molmil](/molmil-images/mine/2bxj) | Double Mutant of the Ribosomal Protein S6 | Descriptor: | 30S RIBOSOMAL PROTEIN S6 | Authors: | Otzen, D.E. | Deposit date: | 2005-07-26 | Release date: | 2005-10-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Antagonism, Non-Native Interactions and Non-Two-State Folding in S6 Revealed by Double-Mutant Cycle Analysis. Protein Eng.Des.Sel., 18, 2005
|
|
4R7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r7c by Molmil](/molmil-images/mine/4r7c) | Crystal Structure of CNG mimicking NaK-ETPP mutant cocrystallized with DiMethylammonium | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYLAMINE, GLYCINE, ... | Authors: | De March, M, Napolitano, L.M.R, Onesti, S. | Deposit date: | 2014-08-27 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
3Q6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q6z by Molmil](/molmil-images/mine/3q6z) | HUman PARP14 (ARTD8)-Macro domain 1 in complex with adenosine-5-diphosphoribose | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Poly [ADP-ribose] polymerase 14 | Authors: | Karlberg, T, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Flodin, S, Flores, A, Graslund, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Persson, C, Sehic, A, Thorsell, A.G, Tresaugues, L, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-01-04 | Release date: | 2011-02-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Recognition of Mono-ADP-Ribosylated ARTD10 Substrates by ARTD8 Macrodomains. Structure, 21, 2013
|
|
3Q71
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q71 by Molmil](/molmil-images/mine/3q71) | Human parp14 (artd8) - macro domain 2 in complex with adenosine-5-diphosphoribose | Descriptor: | Poly [ADP-ribose] polymerase 14, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Karlberg, T, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Ekblad, T, Flodin, S, Flores, A, Graslund, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nordlund, P, Nyman, T, Persson, C, Sehic, A, Thorsell, A.G, Tresaugues, L, Wahlberg, E, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-01-04 | Release date: | 2011-01-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Recognition of Mono-ADP-Ribosylated ARTD10 Substrates by ARTD8 Macrodomains. Structure, 21, 2013
|
|
4C9W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4c9w by Molmil](/molmil-images/mine/4c9w) | Crystal structure of NUDT1 (MTH1) with R-crizotinib | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, CHLORIDE ION, ... | Authors: | Elkins, J.M, Salah, E, Huber, K, Superti-Furga, G, Abdul Azeez, K.R, Raynor, J, Krojer, T, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | Deposit date: | 2013-10-03 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Stereospecific Targeting of Mth1 by (S)-Crizotinib as an Anticancer Strategy. Nature, 508, 2014
|
|
4QIP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qip by Molmil](/molmil-images/mine/4qip) | |
4RVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rvr by Molmil](/molmil-images/mine/4rvr) | Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-11-27 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
|
|
4QSK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qsk by Molmil](/molmil-images/mine/4qsk) | Crystal Structure of L. monocytogenes Pyruvate Carboxylase in complex with Cyclic-di-AMP | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, CITRATE ANION, MANGANESE (II) ION, ... | Authors: | Choi, P.H, Tong, L. | Deposit date: | 2014-07-04 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Cyclic Dinucleotide c-di-AMP Is an Allosteric Regulator of Metabolic Enzyme Function. Cell(Cambridge,Mass.), 158, 2014
|
|
4QSH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qsh by Molmil](/molmil-images/mine/4qsh) | Crystal Structure of L. monocytogenes Pyruvate Carboxylase in complex with Cyclic-di-AMP | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, CITRATE ANION, MANGANESE (II) ION, ... | Authors: | Choi, P.H, Tong, L. | Deposit date: | 2014-07-04 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | The Cyclic Dinucleotide c-di-AMP Is an Allosteric Regulator of Metabolic Enzyme Function. Cell(Cambridge,Mass.), 158, 2014
|
|
4R50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r50 by Molmil](/molmil-images/mine/4r50) | Crystal Structure of CNG mimicking NaK-ETPP mutant cocrystallized with Li+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCINE, Potassium channel protein | Authors: | De March, M, Napolitano, L.M.R, Onesti, S. | Deposit date: | 2014-08-20 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
2ZNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2znk by Molmil](/molmil-images/mine/2znk) | Thrombin Inhibition | Descriptor: | D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G. | Deposit date: | 2008-04-26 | Release date: | 2009-04-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry. J.Mol.Biol., 397, 2010
|
|
4RO2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ro2 by Molmil](/molmil-images/mine/4ro2) | Crystal Structure of CNG mimicking NaK-ETPP mutant cocrystallized with Methylammonium | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCINE, Potassium channel protein, ... | Authors: | De March, M, Napolitano, L.M.R, Onesti, S. | Deposit date: | 2014-10-27 | Release date: | 2015-07-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
5SF5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5sf5 by Molmil](/molmil-images/mine/5sf5) | Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine | Descriptor: | (4S)-2,3-dimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des., 36, 2022
|
|