4FZ3
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![BU of 4fz3 by Molmil](/molmil-images/mine/4fz3) | Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | Authors: | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | Deposit date: | 2012-07-06 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
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4O04
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![BU of 4o04 by Molmil](/molmil-images/mine/4o04) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | Descriptor: | 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J. | Deposit date: | 2013-12-13 | Release date: | 2014-12-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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4O0B
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![BU of 4o0b by Molmil](/molmil-images/mine/4o0b) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | Descriptor: | 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J.T. | Deposit date: | 2013-12-13 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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3KXZ
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![BU of 3kxz by Molmil](/molmil-images/mine/3kxz) | The complex crystal structure of LCK with a probe molecule w259 | Descriptor: | 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide, CALCIUM ION, Proto-oncogene tyrosine-protein kinase LCK, ... | Authors: | Xu, Z.B, Moy, F.J, Kelleher, K, Mosyak, L, Protein Structure Factory (PSF) | Deposit date: | 2009-12-04 | Release date: | 2010-06-23 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Novel synthesis and structural characterization of a high-affinity paramagnetic kinase probe for the identification of non-ATP site binders by nuclear magnetic resonance. J.Med.Chem., 53, 2010
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4HFR
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![BU of 4hfr by Molmil](/molmil-images/mine/4hfr) | Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable acidic inhibitor AZD4017. | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid | Authors: | Ogg, D.J, Gerhardt, S, Hargreaves, D. | Deposit date: | 2012-10-05 | Release date: | 2012-10-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Discovery of a Potent, Selective, and Orally Bioavailable Acidic 11 -Hydroxysteroid Dehydrogenase Type 1 (11 -HSD1) Inhibitor: Discovery of 2-[(3S)-1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic Acid (AZD4017) J.Med.Chem., 55, 2012
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2EWP
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![BU of 2ewp by Molmil](/molmil-images/mine/2ewp) | |
3C1X
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![BU of 3c1x by Molmil](/molmil-images/mine/3c1x) | Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-MET in complex with a Pyrrolotriazine based inhibitor | Descriptor: | Hepatocyte growth factor receptor, N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide | Authors: | Sack, J. | Deposit date: | 2008-01-24 | Release date: | 2008-03-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase. Bioorg.Med.Chem.Lett., 18, 2008
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4O05
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![BU of 4o05 by Molmil](/molmil-images/mine/4o05) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | Descriptor: | 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J.T. | Deposit date: | 2013-12-13 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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4O09
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![BU of 4o09 by Molmil](/molmil-images/mine/4o09) | Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease | Descriptor: | 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J.T. | Deposit date: | 2013-12-13 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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2F67
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![BU of 2f67 by Molmil](/molmil-images/mine/2f67) | Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with BENZO[CD]INDOL-2(1H)-ONE bound | Descriptor: | BENZO[CD]INDOL-2(1H)-ONE, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-11-28 | Release date: | 2005-12-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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4O07
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![BU of 4o07 by Molmil](/molmil-images/mine/4o07) | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | Descriptor: | 2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one, Heat shock protein HSP 90-alpha | Authors: | Zuccola, H.J, Ernst, J.T. | Deposit date: | 2013-12-13 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease. J.Med.Chem., 57, 2014
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4O1M
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![BU of 4o1m by Molmil](/molmil-images/mine/4o1m) | Toxoplasma gondii Enoyl acyl carrier protein reductase | Descriptor: | Enoyl-acyl carrier reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Muench, S.P, Wilkinson, C, Prigge, S.T, Rice, D.W. | Deposit date: | 2013-12-16 | Release date: | 2014-02-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The benzimidazole based drugs show good activity against T. gondii but poor activity against its proposed enoyl reductase enzyme target Bioorg.Med.Chem.Lett., 24, 2014
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4O2P
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![BU of 4o2p by Molmil](/molmil-images/mine/4o2p) | Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine | Descriptor: | 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | Authors: | Richters, A, Rauh, D. | Deposit date: | 2013-12-17 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma. J.Med.Chem., 58, 2015
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3A4O
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![BU of 3a4o by Molmil](/molmil-images/mine/3a4o) | Lyn kinase domain | Descriptor: | STAUROSPORINE, Tyrosine-protein kinase Lyn | Authors: | Miyano, N, Kinoshita, T, Tada, T. | Deposit date: | 2009-07-11 | Release date: | 2009-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for the inhibitor recognition of human Lyn kinase domain Bioorg.Med.Chem.Lett., 19, 2009
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2F62
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![BU of 2f62 by Molmil](/molmil-images/mine/2f62) | Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.5 A resolution with (2-ETHYLPHENYL)METHANOL bound | Descriptor: | (2-ETHYLPHENYL)METHANOL, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ... | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-11-28 | Release date: | 2005-12-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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2FDW
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![BU of 2fdw by Molmil](/molmil-images/mine/2fdw) | Crystal Structure Of Human Microsomal P450 2A6 with the inhibitor (5-(Pyridin-3-yl)furan-2-yl)methanamine bound | Descriptor: | (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, Cytochrome P450 2A6, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Yano, J.K, Stout, C.D, Johnson, E.F. | Deposit date: | 2005-12-14 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
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2FDD
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![BU of 2fdd by Molmil](/molmil-images/mine/2fdd) | Crystal structure of HIV protease D545701 bound with GW0385 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE, Gag-Pol polyprotein | Authors: | Xu, R.X. | Deposit date: | 2005-12-13 | Release date: | 2006-02-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Ultra-potent P1 modified arylsulfonamide HIV protease inhibitors: The discovery of GW0385. Bioorg.Med.Chem.Lett., 16, 2006
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2F2T
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![BU of 2f2t by Molmil](/molmil-images/mine/2f2t) | Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.7 A resolution with 5-Aminoisoquinoline bound | Descriptor: | GLYCEROL, ISOQUINOLIN-5-AMINE, Nucleoside 2-deoxyribosyltransferase, ... | Authors: | Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | Deposit date: | 2005-11-17 | Release date: | 2005-11-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. J.Med.Chem., 49, 2006
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2FDU
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![BU of 2fdu by Molmil](/molmil-images/mine/2fdu) | Microsomal P450 2A6 with the inhibitor N,N-Dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound | Descriptor: | Cytochrome P450 2A6, N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Yano, J.K, Stout, C.D, Johnson, E.F. | Deposit date: | 2005-12-14 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
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2FDV
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![BU of 2fdv by Molmil](/molmil-images/mine/2fdv) | Microsomal P450 2A6 with the inhibitor N-Methyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 2A6, N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, ... | Authors: | Yano, J.K, Stout, C.D, Johnson, E.F. | Deposit date: | 2005-12-14 | Release date: | 2006-11-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem., 49, 2006
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4JZE
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![BU of 4jze by Molmil](/molmil-images/mine/4jze) | Structure of factor VIIA in complex with the inhibitor 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid | Descriptor: | 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Factor VIIa (Heavy Chain), ... | Authors: | Wei, A, Anumula, R. | Deposit date: | 2013-04-02 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold. Bioorg.Med.Chem.Lett., 23, 2013
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4JZD
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![BU of 4jzd by Molmil](/molmil-images/mine/4jzd) | Structure of factor VIIA in complex with the inhibitor 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid | Descriptor: | 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid, CALCIUM ION, Factor VIIa (Heavy Chain), ... | Authors: | Jacobson, B.L, Anumula, R. | Deposit date: | 2013-04-02 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold. Bioorg.Med.Chem.Lett., 23, 2013
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3H67
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![BU of 3h67 by Molmil](/molmil-images/mine/3h67) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c)with two Zn2+ atoms complexed with cantharidic acid | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, Serine/threonine-protein phosphatase 5, ZINC ION | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
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3H63
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![BU of 3h63 by Molmil](/molmil-images/mine/3h63) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms originally soaked with cantharidin (which is present in the structure in the hydrolyzed form) | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
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3H62
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![BU of 3h62 by Molmil](/molmil-images/mine/3h62) | Catalytic domain of human Serine/Threonine Phosphatase 5 (PP5c) with two Mn2+ atoms complexed with cantharidic acid | Descriptor: | (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, MANGANESE (II) ION, Serine/threonine-protein phosphatase 5 | Authors: | Bertini, I, Calderone, V, Fragai, M, Luchinat, C, Talluri, E. | Deposit date: | 2009-04-23 | Release date: | 2009-09-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural basis of serine/threonine phosphatase inhibition by the archetypal small molecules cantharidin and norcantharidin J.Med.Chem., 52, 2009
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