4KWP
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![BU of 4kwp by Molmil](/molmil-images/mine/4kwp) | Crystal Structure of Human CK2-alpha in complex with a benzimidazole inhibitor (K164) at 1.25 A resolution | Descriptor: | 1,2-ETHANEDIOL, 4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-benzimidazole, Casein kinase II subunit alpha, ... | Authors: | Ranchio, A, Lolli, G, Battistutta, R. | Deposit date: | 2013-05-24 | Release date: | 2014-04-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Cell-permeable dual inhibitors of protein kinases CK2 and PIM-1: structural features and pharmacological potential. Cell.Mol.Life Sci., 71, 2014
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4ZXN
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![BU of 4zxn by Molmil](/molmil-images/mine/4zxn) | Crystal structure of rat coronavirus strain New-Jersey Hemagglutinin-Esterase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HE protein, SODIUM ION, ... | Authors: | Bakkers, M.J.G, Feitsma, L.J, Huizinga, E.G, de Groot, R.J. | Deposit date: | 2015-05-20 | Release date: | 2016-05-11 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of murine coronavirus hemagglutinin-esterases reveal structural basis for esterase substrate specificity To Be Published
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7M9F
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7MHC
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![BU of 7mhc by Molmil](/molmil-images/mine/7mhc) | Structure of human STING in complex with MK-1454 | Descriptor: | (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | Authors: | Lesburg, C.A. | Deposit date: | 2021-04-15 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | A kinase-cGAS cascade to synthesize a therapeutic STING activator. Nature, 603, 2022
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7MSK
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![BU of 7msk by Molmil](/molmil-images/mine/7msk) | ThuS glycosin S-glycosyltransferase | Descriptor: | Glyco_trans_2-like domain-containing protein, MAGNESIUM ION, URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE | Authors: | Garg, N, Nair, S.K. | Deposit date: | 2021-05-11 | Release date: | 2022-04-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural and mechanistic investigations of protein S-glycosyltransferases. Cell Chem Biol, 28, 2021
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7MFS
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5ADE
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![BU of 5ade by Molmil](/molmil-images/mine/5ade) | Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl) phenoxy)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-08-20 | Release date: | 2015-10-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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7MFN
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7MQT
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![BU of 7mqt by Molmil](/molmil-images/mine/7mqt) | |
4ZT3
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![BU of 4zt3 by Molmil](/molmil-images/mine/4zt3) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1614) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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7MHE
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![BU of 7mhe by Molmil](/molmil-images/mine/7mhe) | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7957 | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine, Fatty acid synthase | Authors: | Aleshin, A.E, Lambert, L, Liddington, R.C, Cosford, N. | Deposit date: | 2021-04-15 | Release date: | 2022-04-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635 To Be Published
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4ZUL
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![BU of 4zul by Molmil](/molmil-images/mine/4zul) | Structure ALDH7A1 complexed with alpha-aminoadipate | Descriptor: | 2-AMINOHEXANEDIOIC ACID, Alpha-aminoadipic semialdehyde dehydrogenase, TETRAETHYLENE GLYCOL, ... | Authors: | Luo, M, Tanner, J.J. | Deposit date: | 2015-05-16 | Release date: | 2015-08-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis of Substrate Recognition by Aldehyde Dehydrogenase 7A1. Biochemistry, 54, 2015
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7MGQ
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![BU of 7mgq by Molmil](/molmil-images/mine/7mgq) | AICAR transformylase/IMP cyclohydrolase (ATIC) is essential for de novo purine biosynthesis and infection by Cryptococcus neoformans | Descriptor: | 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase, MAGNESIUM ION | Authors: | Wizrah, M.S, Chua, S.M.H, Luo, Z, Manik, M.K, Pan, M, Whyte, J.M, Robertson, A.B, Kappler, U, Kobe, B, Fraser, J.A. | Deposit date: | 2021-04-13 | Release date: | 2022-04-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | AICAR transformylase/IMP cyclohydrolase (ATIC) is essential for de novo purine biosynthesis and infection by Cryptococcus neoformans. J.Biol.Chem., 298, 2022
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4ZX8
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![BU of 4zx8 by Molmil](/molmil-images/mine/4zx8) | |
5A6Y
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![BU of 5a6y by Molmil](/molmil-images/mine/5a6y) | Structure of the LecB lectin from Pseudomonas aeruginosa strain PA14 in complex with mannose-alpha1,3mannoside | Descriptor: | CALCIUM ION, FUCOSE-BINDING LECTIN PA-IIL, GLYCEROL, ... | Authors: | Sommer, R, Wagner, S, Varrot, A, Khaledi, A, Haussler, S, Imberty, A, Titz, A. | Deposit date: | 2015-07-02 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The virulence factor LecB varies in clinical isolates: consequences for ligand binding and drug discovery. Chem Sci, 7, 2016
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7MHD
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![BU of 7mhd by Molmil](/molmil-images/mine/7mhd) | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635 | Descriptor: | Fatty acid synthase, N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide | Authors: | Aleshin, A.E, Lambert, L, Liddington, R.C, Cosford, N. | Deposit date: | 2021-04-15 | Release date: | 2022-04-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635 To Be Published
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7MHW
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![BU of 7mhw by Molmil](/molmil-images/mine/7mhw) | Crystal structure of the protease inhibitor U-Omp19 from Brucella abortus fused to Maltose-binding protein | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Outer membrane lipoprotein omp19, SULFATE ION | Authors: | Darriba, M.L, Klinke, S, Otero, L.H, Cerutti, M.L, Cassataro, J, Pasquevich, K.A. | Deposit date: | 2021-04-15 | Release date: | 2022-04-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | A disordered region retains the full protease inhibitor activity and the capacity to induce CD8 + T cells in vivo of the oral vaccine adjuvant U-Omp19. Comput Struct Biotechnol J, 20, 2022
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7MLK
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![BU of 7mlk by Molmil](/molmil-images/mine/7mlk) | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | Descriptor: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | Deposit date: | 2021-04-28 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity To Be Published
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5A5D
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![BU of 5a5d by Molmil](/molmil-images/mine/5a5d) | A complex of the synthetic siderophore analogue Fe(III)-5-LICAM with the CeuE periplasmic protein from Campylobacter jejuni | Descriptor: | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN, FE (III) ION, N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide) | Authors: | Blagova, E, Hughes, A, Moroz, O.V, Raines, D.J, Wilde, E.J, Turkenburg, J.P, Duhme-Klair, A.-K, Wilson, K.S. | Deposit date: | 2015-06-17 | Release date: | 2016-06-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length. Sci Rep, 7, 2017
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7MPF
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![BU of 7mpf by Molmil](/molmil-images/mine/7mpf) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000986436 | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-05-04 | Release date: | 2022-05-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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5A6M
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![BU of 5a6m by Molmil](/molmil-images/mine/5a6m) | Determining the specificities of the catalytic site from the very high resolution structure of the thermostable glucuronoxylan endo-Beta-1, 4-xylanase, CtXyn30A, from Clostridium thermocellum with a xylotetraose bound | Descriptor: | CARBOHYDRATE BINDING FAMILY 6, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | Authors: | Freire, F, Verma, A.K, Bule, P, Goyal, A, Fontes, C.M.G.A, Najmudin, S. | Deposit date: | 2015-06-30 | Release date: | 2016-10-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Conservation in the Mechanism of Glucuronoxylan Hydrolysis Revealed by the Structure of Glucuronoxylan Xylano-Hydrolase (Ctxyn30A) from Clostridium Thermocellum Acta Crystallogr.,Sect.D, 72, 2016
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5A70
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![BU of 5a70 by Molmil](/molmil-images/mine/5a70) | Structure of the LecB lectin from Pseudomonas aeruginosa strain PA14 in complex with lewis x tetrasaccharide | Descriptor: | CALCIUM ION, LECB, SULFATE ION, ... | Authors: | Sommer, R, Wagner, S, Varrot, A, Khaledi, A, Haussler, S, Imberty, A, Titz, A. | Deposit date: | 2015-07-02 | Release date: | 2016-07-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Induction of rare conformation of oligosaccharide by binding to calcium-dependent bacterial lectin: X-ray crystallography and modelling study. Eur.J.Med.Chem., 177, 2019
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5A7G
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![BU of 5a7g by Molmil](/molmil-images/mine/5a7g) | Comparison of the structure and activity of glycosylated and aglycosylated Human Carboxylesterase 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LIVER CARBOXYLESTERASE 1 | Authors: | Arena de Souza, V, Scott, D.J, Charlton, M, Walsh, M.A, Owen, R.J. | Deposit date: | 2015-07-04 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1. Plos One, 10, 2015
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4ZT4
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![BU of 4zt4 by Molmil](/molmil-images/mine/4zt4) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitorN-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1708) | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | Authors: | Koh, C.-Y, Hol, W.G.J. | Deposit date: | 2015-05-14 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors. Acs Infect Dis., 2, 2016
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7MKV
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![BU of 7mkv by Molmil](/molmil-images/mine/7mkv) | |