3D28
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![BU of 3d28 by Molmil](/molmil-images/mine/3d28) | Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor | Descriptor: | (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-05-07 | Release date: | 2009-05-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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3CWJ
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![BU of 3cwj by Molmil](/molmil-images/mine/3cwj) | Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-04-21 | Release date: | 2009-04-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase Bioorg.Med.Chem.Lett., 18, 2008
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3E51
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![BU of 3e51 by Molmil](/molmil-images/mine/3e51) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | Descriptor: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2008-08-12 | Release date: | 2009-08-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg.Med.Chem.Lett., 18, 2008
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8YLB
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![BU of 8ylb by Molmil](/molmil-images/mine/8ylb) | Cocrystal structures of agonists compound 1 with HsClpP | Descriptor: | 5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Zhao, N, Zhu, Y, Bao, R. | Deposit date: | 2024-03-06 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Rational Design of a Novel Class of Human ClpP Agonists through a Ring-Opening Strategy with Enhanced Antileukemia Activity. J.Med.Chem., 67, 2024
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2M9L
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![BU of 2m9l by Molmil](/molmil-images/mine/2m9l) | Solution structure of protoxin-1 | Descriptor: | Beta-theraphotoxin-Tp1a | Authors: | Daly, N. | Deposit date: | 2013-06-13 | Release date: | 2014-04-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | A tarantula-venom peptide antagonizes the TRPA1 nociceptor ion channel by binding to the S1-S4 gating domain. Curr.Biol., 24, 2014
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4HL8
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![BU of 4hl8 by Molmil](/molmil-images/mine/4hl8) | Re-refinement of the vault ribonucleoprotein particle | Descriptor: | Major vault protein | Authors: | Casanas, A, Querol-Audi, J, Guerra, P, Pous, J, Tanaka, H, Tsukihara, T, Verdaguer, V, Fita, I. | Deposit date: | 2012-10-16 | Release date: | 2013-06-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | New features of vault architecture and dynamics revealed by novel refinement using the deformable elastic network approach. Acta Crystallogr.,Sect.D, 69, 2013
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5WTW
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![BU of 5wtw by Molmil](/molmil-images/mine/5wtw) | |
5WRE
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![BU of 5wre by Molmil](/molmil-images/mine/5wre) | Hepatitis B virus core protein Y132A mutant in complex with heteroaryldihydropyrimidine (HAP_R01) | Descriptor: | (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | Authors: | Zhou, Z, Xu, Z.H. | Deposit date: | 2016-12-01 | Release date: | 2017-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.946 Å) | Cite: | Heteroaryldihydropyrimidine (HAP) and Sulfamoylbenzamide (SBA) Inhibit Hepatitis B Virus Replication by Different Molecular Mechanisms. Sci Rep, 7, 2017
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4TY1
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![BU of 4ty1 by Molmil](/molmil-images/mine/4ty1) | |
4U93
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![BU of 4u93 by Molmil](/molmil-images/mine/4u93) | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | Descriptor: | (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one, Heat shock protein HSP 90-alpha | Authors: | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | Deposit date: | 2014-08-05 | Release date: | 2014-11-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990. J.Med.Chem., 57, 2014
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2Y2T
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![BU of 2y2t by Molmil](/molmil-images/mine/2y2t) | |
2Y2Y
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![BU of 2y2y by Molmil](/molmil-images/mine/2y2y) | Oxidised form of E. coli CsgC | Descriptor: | ACETATE ION, CURLI PRODUCTION PROTEIN CSGC | Authors: | Taylor, J.D, Salgado, P.S, Constable, S.C, Cota, E, Mathews, S.J. | Deposit date: | 2010-12-16 | Release date: | 2011-09-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Atomic Resolution Insights Into Curli Fiber Biogenesis. Structure, 19, 2011
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4QXE
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![BU of 4qxe by Molmil](/molmil-images/mine/4qxe) | |
6VCA
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![BU of 6vca by Molmil](/molmil-images/mine/6vca) | TB38 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, ... | Authors: | Zhou, Y.F, Lord, D.M. | Deposit date: | 2019-12-20 | Release date: | 2020-11-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.73 Å) | Cite: | A highly potent CD73 biparatopic antibody blocks organization of the enzyme active site through dual mechanisms. J.Biol.Chem., 295, 2020
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6VC9
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![BU of 6vc9 by Molmil](/molmil-images/mine/6vc9) | TB19 complex | Descriptor: | 1,2-ETHANEDIOL, 5'-nucleotidase, ecto (CD73), ... | Authors: | Zhou, Y.F, Lord, D.M. | Deposit date: | 2019-12-20 | Release date: | 2020-11-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A highly potent CD73 biparatopic antibody blocks organization of the enzyme active site through dual mechanisms. J.Biol.Chem., 295, 2020
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4RPV
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![BU of 4rpv by Molmil](/molmil-images/mine/4rpv) | co-crystal structure of Pim1 with compound 3 | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | Authors: | Huang, X. | Deposit date: | 2014-10-31 | Release date: | 2015-02-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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6VJT
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![BU of 6vjt by Molmil](/molmil-images/mine/6vjt) | |
6W4Q
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![BU of 6w4q by Molmil](/molmil-images/mine/6w4q) | Crystal structure of full-length tailspike protein 2 (TSP2, ORF211) ) from Escherichia coli O157:H7 bacteriophage CAB120 | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, CHLORIDE ION, ... | Authors: | Greenfield, J, Herzberg, O. | Deposit date: | 2020-03-11 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and function of bacteriophage CBA120 ORF211 (TSP2), the determinant of phage specificity towards E. coli O157:H7. Sci Rep, 10, 2020
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3WY7
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![BU of 3wy7 by Molmil](/molmil-images/mine/3wy7) | Crystal structure of Mycobacterium smegmatis 7-Keto-8-aminopelargonic acid (KAPA) synthase BioF | Descriptor: | 8-amino-7-oxononanoate synthase | Authors: | Fan, S.H, Li, D.F, Wang, D.C, Chen, G.J, Zhang, X.E, Bi, L.J. | Deposit date: | 2014-08-20 | Release date: | 2014-12-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and function of Mycobacterium smegmatis 7-keto-8-aminopelargonic acid (KAPA) synthase Int.J.Biochem.Cell Biol., 58C, 2014
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6KJY
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![BU of 6kjy by Molmil](/molmil-images/mine/6kjy) | Galectin-13 variant C136S/C138S | Descriptor: | Galactoside-binding soluble lectin 13 | Authors: | Su, J. | Deposit date: | 2019-07-23 | Release date: | 2019-10-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution. Glycobiology, 30, 2020
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6KJW
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![BU of 6kjw by Molmil](/molmil-images/mine/6kjw) | Galectin-13 variant C136S | Descriptor: | Galactoside-binding soluble lectin 13 | Authors: | Su, J. | Deposit date: | 2019-07-23 | Release date: | 2019-10-16 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution. Glycobiology, 30, 2020
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6KJX
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![BU of 6kjx by Molmil](/molmil-images/mine/6kjx) | Galectin-13 variant C138S | Descriptor: | Galactoside-binding soluble lectin 13 | Authors: | Su, J. | Deposit date: | 2019-07-23 | Release date: | 2019-10-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Galectin-13/placental protein 13: redox-active disulfides as switches for regulating structure, function and cellular distribution. Glycobiology, 30, 2020
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6MK0
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![BU of 6mk0 by Molmil](/molmil-images/mine/6mk0) | Integrin AlphaVBeta3 ectodomain bound to antagonist TDI-4161 | Descriptor: | (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | van Agthoven, J, Arnaout, M.A. | Deposit date: | 2018-09-24 | Release date: | 2019-09-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.005 Å) | Cite: | Novel Pure alphaVbeta3 Integrin Antagonists That Do Not Induce Receptor Extension, Prime the Receptor, or Enhance Angiogenesis at Low Concentrations Acs Pharmacol Transl Sci, 2, 2019
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6L40
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![BU of 6l40 by Molmil](/molmil-images/mine/6l40) | Discovery of novel peptidomimetic boronate ClpP inhibitors with noncanonical enzyme mechanism as potent virulence blockers in vitro and in vivo | Descriptor: | ATP-dependent Clp protease proteolytic subunit, [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid | Authors: | Luo, Y.F, Bao, R, Ju, Y, He, L.H. | Deposit date: | 2019-10-15 | Release date: | 2020-07-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.209 Å) | Cite: | Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockersin Vitroandin Vivo. J.Med.Chem., 63, 2020
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6KZI
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![BU of 6kzi by Molmil](/molmil-images/mine/6kzi) | Crystal structure of Ser/Thr kinase Pim1 in complex with thioridazine derivatives | Descriptor: | 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine, Serine/threonine-protein kinase pim-1 | Authors: | Zhang, W, Wan, X, Li, W, Xie, Y, Huang, N. | Deposit date: | 2019-09-24 | Release date: | 2020-03-04 | Last modified: | 2021-03-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60, 2020
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