4IOA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ioa by Molmil](/molmil-images/mine/4ioa) | Crystal structure of compound 4e bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4IOC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ioc by Molmil](/molmil-images/mine/4ioc) | Crystal structure of compound 4f bound to large ribosomal subunit (50S) from Deinococcus radiodurans | Descriptor: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate, 23S ribosomal RNA, 50S ribosomal protein L11, ... | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-01-07 | Release date: | 2013-03-06 | Last modified: | 2013-03-20 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4L8W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l8w by Molmil](/molmil-images/mine/4l8w) | Crystal structure of gamma glutamyl hydrolase (H218N) from zebrafish complex with MTX polyglutamate | Descriptor: | D-GLUTAMIC ACID, Gamma-glutamyl hydrolase, METHOTREXATE | Authors: | Chuankhayan, P, Kao, T.-T, Chen, C.-J, Fu, T.-F. | Deposit date: | 2013-06-18 | Release date: | 2014-05-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structural insights into the hydrolysis and polymorphism of methotrexate polyglutamate by zebrafish gamma-glutamyl hydrolase J.Med.Chem., 56, 2013
|
|
4J3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j3f by Molmil](/molmil-images/mine/4j3f) | Crystal Structure of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold. | Descriptor: | 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Mehboob, S, Boci, T, Brubaker, L, Santarsiero, B.D, Johnson, M.E. | Deposit date: | 2013-02-05 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI). Bioorg.Med.Chem.Lett., 25, 2015
|
|
4JEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jec by Molmil](/molmil-images/mine/4jec) | Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir | Descriptor: | CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | Authors: | Kovalevsky, A.Y, Weber, I.T, Langan, P. | Deposit date: | 2013-02-26 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION | Cite: | Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design. J.Med.Chem., 56, 2013
|
|
3MJW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mjw by Molmil](/molmil-images/mine/3mjw) | PI3 Kinase gamma with a benzofuranone inhibitor | Descriptor: | (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Bard, J, Svenson, K. | Deposit date: | 2010-04-13 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | 5-Ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer. Bioorg.Med.Chem.Lett., 20, 2010
|
|
4L09
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l09 by Molmil](/molmil-images/mine/4l09) | Crystal structure of human tankyrase 2 in complex with 4-(4-oxo-4H-chromen-2-yl)benzoic acid | Descriptor: | 4-(4-oxo-4H-chromen-2-yl)benzoic acid, GLYCEROL, SULFATE ION, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2013-05-31 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
|
|
3CLD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cld by Molmil](/molmil-images/mine/3cld) | Ligand binding domain of the glucocorticoid receptor complexed with fluticazone furoate | Descriptor: | (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate, Glucocorticoid receptor, Tif2 coactivator motif | Authors: | Shewchuk, L.M, McLay, I, Stewart, E, Biggadike, K.B, Hassell, A.M, Bledsoe, R.K. | Deposit date: | 2008-03-18 | Release date: | 2008-06-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | X-ray crystal structure of the novel enhanced-affinity glucocorticoid agonist fluticasone furoate in the glucocorticoid receptor-ligand binding domain. J.Med.Chem., 51, 2008
|
|
4L34
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l34 by Molmil](/molmil-images/mine/4l34) | Tankyrase 2 in complex with 4'-tetrazole flavone | Descriptor: | 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | Deposit date: | 2013-06-05 | Release date: | 2013-10-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J.Med.Chem., 56, 2013
|
|
4J02
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j02 by Molmil](/molmil-images/mine/4j02) | Crystal structure of hcv ns5b polymerase in complex with [(1R)-5,8-DICHLORO-1-PROPYL-1,3,4,9-TETRAHYDROPYRANO[3,4-B]INDOL-1-YL]ACETIC ACID | Descriptor: | Genome polyprotein, SODIUM ION, SULFATE ION, ... | Authors: | Coulombe, R. | Deposit date: | 2013-01-30 | Release date: | 2013-04-17 | Last modified: | 2013-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3MS4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ms4 by Molmil](/molmil-images/mine/3ms4) | |
4L95
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l95 by Molmil](/molmil-images/mine/4l95) | Crystal structure of gamma glutamyl hydrolase (H218N) from zebrafish | Descriptor: | GLYCEROL, Gamma-glutamyl hydrolase | Authors: | Chuankhayan, P, Kao, T.-T, Chen, C.-J, Fu, T.-F. | Deposit date: | 2013-06-18 | Release date: | 2014-05-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural insights into the hydrolysis and polymorphism of methotrexate polyglutamate by zebrafish gamma-glutamyl hydrolase J.Med.Chem., 56, 2013
|
|
2FL2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2fl2 by Molmil](/molmil-images/mine/2fl2) | crystal structure of KSP in complex with inhibitor 19 | Descriptor: | (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Yan, Y. | Deposit date: | 2006-01-05 | Release date: | 2006-02-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP. Bioorg.Med.Chem.Lett., 16, 2006
|
|
4GGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ggl by Molmil](/molmil-images/mine/4ggl) | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one, DNA gyrase subunit B, GLYCEROL | Authors: | Bensen, D.C, Creighton, C.J, Tari, L.W. | Deposit date: | 2012-08-06 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg.Med.Chem.Lett., 23, 2013
|
|
3PA3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3pa3 by Molmil](/molmil-images/mine/3pa3) | X-ray crystal structure of compound 70 bound to human CHK1 kinase domain | Descriptor: | 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Fischmann, T.O. | Deposit date: | 2010-10-18 | Release date: | 2010-12-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3MRX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3mrx by Molmil](/molmil-images/mine/3mrx) | |
2ZTW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ztw by Molmil](/molmil-images/mine/2ztw) | Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+ | Descriptor: | (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid, 3-isopropylmalate dehydrogenase, MAGNESIUM ION, ... | Authors: | Nango, E, Kumasaka, T, Eguchi, T. | Deposit date: | 2008-10-10 | Release date: | 2009-10-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Crystal structure of 3-isopropylmalate dehydrogenase in complex with NAD(+) and a designed inhibitor Bioorg.Med.Chem., 17, 2009
|
|
4MZO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mzo by Molmil](/molmil-images/mine/4mzo) | |
4MZS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mzs by Molmil](/molmil-images/mine/4mzs) | |
3OT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ot3 by Molmil](/molmil-images/mine/3ot3) | X-ray crystal structure of compound 22k bound to human Chk1 kinase domain | Descriptor: | 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine, Serine/threonine-protein kinase Chk1 | Authors: | Fischmann, T.O. | Deposit date: | 2010-09-10 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 2. Bioorg.Med.Chem.Lett., 21, 2011
|
|
4KCL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kcl by Molmil](/molmil-images/mine/4kcl) | Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-04-24 | Release date: | 2014-02-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma. J.Med.Chem., 57, 2014
|
|
3OT8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ot8 by Molmil](/molmil-images/mine/3ot8) | X-ray crystal structure of compound 17r bound to human Chk1 kinase domain | Descriptor: | GLYCEROL, N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine, Serine/threonine-protein kinase Chk1 | Authors: | Fischmann, T.O. | Deposit date: | 2010-09-10 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6455 Å) | Cite: | Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 1. Bioorg.Med.Chem.Lett., 21, 2011
|
|
4IZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4iz0 by Molmil](/molmil-images/mine/4iz0) | Crystal structure of HCV NS5B polymerase in complex with 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | Descriptor: | 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, RNA-directed RNA polymerase | Authors: | Coulombe, R. | Deposit date: | 2013-01-29 | Release date: | 2013-04-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4J04
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j04 by Molmil](/molmil-images/mine/4j04) | |
4J08
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4j08 by Molmil](/molmil-images/mine/4j08) | |