7F2M
| Crystal structure of PDE4D catalytic domain complexed with compound 18d | Descriptor: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20004153 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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7F2K
| Crystal structure of PDE4D catalytic domain complexed with compound 17a | Descriptor: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10001969 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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4J1N
| Crystal structures of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold | Descriptor: | 1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole, Enoyl-[acyl-carrier-protein] reductase [NADH], GLYCEROL, ... | Authors: | Mehboob, S, Boci, T, Brubaker, L, Santarsiero, B.D, Johnson, M.E. | Deposit date: | 2013-02-01 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.45 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
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4J4T
| Crystal Structure of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold | Descriptor: | 1-(1,3-benzodioxol-5-ylmethyl)-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: | 2013-02-07 | Release date: | 2014-07-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.34 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
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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
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3KEA
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5YS2
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4YZW
| Crystal structure of AgPPO8 | Descriptor: | AGAP004976-PA, COPPER (II) ION | Authors: | Hu, Y. | Deposit date: | 2015-03-25 | Release date: | 2015-12-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The structure of a prophenoloxidase (PPO) from Anopheles gambiae provides new insights into the mechanism of PPO activation. Bmc Biol., 14, 2016
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5YSL
| Crystal structure of antibody 1H1 Fab | Descriptor: | 1H1 heavy chain, 1H1 light chain | Authors: | Hu, X.L, Yang, F.L. | Deposit date: | 2017-11-14 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Two classes of protective antibodies against Pseudorabies virus variant glycoprotein B: Implications for vaccine design. PLoS Pathog., 13, 2017
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6CKH
| Manduca sexta Peptidoglycan Recognition Protein-1 | Descriptor: | Peptidoglycan-recognition protein | Authors: | Hu, Y. | Deposit date: | 2018-02-28 | Release date: | 2019-06-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The three-dimensional structure and recognition mechanism of Manduca sexta peptidoglycan recognition protein-1. Insect Biochem.Mol.Biol., 108, 2019
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5YM3
| CYP76AH1-4pi from salvia miltiorrhiza | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, Ferruginol synthase, MANGANESE (II) ION, ... | Authors: | Chang, Z. | Deposit date: | 2017-10-20 | Release date: | 2018-10-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Crystal structure of CYP76AH1 in 4-PI-bound state from Salvia miltiorrhiza. Biochem.Biophys.Res.Commun., 511, 2019
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4QRC
| Crystal Structure of the Tyrosine Kinase Domain of FGF Receptor 4 in Complex with Ponatinib | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Fibroblast growth factor receptor 4, SULFATE ION | Authors: | Huang, Z, Mohammadi, M. | Deposit date: | 2014-06-30 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | DFG-out Mode of Inhibition by an Irreversible Type-1 Inhibitor Capable of Overcoming Gate-Keeper Mutations in FGF Receptors. Acs Chem.Biol., 10, 2015
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4IP7
| Structure of the S12D variant of human liver pyruvate kinase in complex with citrate and FBP. | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE, ... | Authors: | Holyoak, T, Fenton, A.W. | Deposit date: | 2013-01-09 | Release date: | 2013-01-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Energetic Coupling between an Oxidizable Cysteine and the Phosphorylatable N-Terminus of Human Liver Pyruvate Kinase. Biochemistry, 52, 2013
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4QQ5
| Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex With FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations | Descriptor: | Fibroblast growth factor receptor 4, N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide | Authors: | Huang, Z, Mohammadi, M. | Deposit date: | 2014-06-26 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.203 Å) | Cite: | DFG-out Mode of Inhibition by an Irreversible Type-1 Inhibitor Capable of Overcoming Gate-Keeper Mutations in FGF Receptors. Acs Chem.Biol., 10, 2015
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4QQJ
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4QQT
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4JSR
| Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide] | Descriptor: | N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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4JT9
| Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide] | Descriptor: | 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, GLYCEROL, NAD-dependent protein deacetylase sirtuin-3, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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4JT8
| Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[ | Descriptor: | 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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5ZBO
| Cryo-EM structure of PCV2 VLPs | Descriptor: | Capsid protein | Authors: | Mo, X, Yuan, A.Y. | Deposit date: | 2018-02-12 | Release date: | 2019-02-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.12 Å) | Cite: | Structural roles of PCV2 capsid protein N-terminus in PCV2 particle assembly and identification of PCV2 type-specific neutralizing epitope. PLoS Pathog., 15, 2019
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5ZJU
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8HZQ
| Bacillus subtilis SepF protein assembly (wild type) | Descriptor: | Cell division protein SepF | Authors: | Liu, W. | Deposit date: | 2023-01-09 | Release date: | 2024-02-14 | Last modified: | 2024-05-15 | Method: | SOLID-STATE NMR | Cite: | Molecular basis for curvature formation in SepF polymerization. Proc.Natl.Acad.Sci.USA, 121, 2024
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8HZT
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6CJ7
| Crystal structure of Manduca sexta Serine protease inhibitor (Serpin)-12 | Descriptor: | Serpin-12 | Authors: | Gulati, M, Hu, Y, Peng, S, Pathak, P.K, Wang, Y, Deng, J, Jiang, H. | Deposit date: | 2018-02-26 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Manduca sexta serpin-12 controls the prophenoloxidase activation system in larval hemolymph. Insect Biochem. Mol. Biol., 99, 2018
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7CHV
| Metallo-Beta-Lactamase VIM-2 in complex with 1-benzyl-1H-imidazole-2-carboxylic acid | Descriptor: | 1-(phenylmethyl)imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... | Authors: | Yan, Y.-H, Li, G.-B. | Deposit date: | 2020-07-06 | Release date: | 2021-07-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.174 Å) | Cite: | AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-beta-lactamases and indoleamine/tryptophan 2,3-dioxygenases. Acta Pharm Sin B, 11, 2021
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