5UV5
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![BU of 5uv5 by Molmil](/molmil-images/mine/5uv5) | Crystal Structure of a 2-Hydroxyisoquinoline-1,3-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase | Descriptor: | 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Kirby, K.A, Sarafianos, S.G. | Deposit date: | 2017-02-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A 2-Hydroxyisoquinoline-1,3-Dione Active-Site RNase H Inhibitor Binds in Multiple Modes to HIV-1 Reverse Transcriptase. Antimicrob. Agents Chemother., 61, 2017
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5WH8
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![BU of 5wh8 by Molmil](/molmil-images/mine/5wh8) | Cellulase Cel5C_n | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PENTAETHYLENE GLYCOL, ... | Authors: | Koropatkin, N.M, Pope, P.B, Naas, A.E. | Deposit date: | 2017-07-15 | Release date: | 2018-03-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | "Candidatus Paraporphyromonas polyenzymogenes" encodes multi-modular cellulases linked to the type IX secretion system. Microbiome, 6, 2018
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5VWW
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![BU of 5vww by Molmil](/molmil-images/mine/5vww) | Bak core latch dimer in complex with Bim-RT - Tetragonal | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BROMIDE ION, Bcl-2 homologous antagonist/killer, ... | Authors: | Brouwer, J.M, Colman, P.M, Czabotar, P.E. | Deposit date: | 2017-05-23 | Release date: | 2017-11-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.802 Å) | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design. Mol. Cell, 68, 2017
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4R3C
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![BU of 4r3c by Molmil](/molmil-images/mine/4r3c) | Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine, CHLORIDE ION, ... | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | Deposit date: | 2014-08-14 | Release date: | 2015-02-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Targeting human central nervous system protein kinases: An isoform selective p38 alpha MAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models. ACS Chem Neurosci, 6, 2015
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4QVJ
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4QPS
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![BU of 4qps by Molmil](/molmil-images/mine/4qps) | |
4QV2
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![BU of 4qv2 by Molmil](/molmil-images/mine/4qv2) | |
4R5N
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![BU of 4r5n by Molmil](/molmil-images/mine/4r5n) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2014-08-21 | Release date: | 2014-12-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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8E2M
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![BU of 8e2m by Molmil](/molmil-images/mine/8e2m) | Bruton's tyrosine kinase (BTK) with compound 13 | Descriptor: | (5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide, TRIETHYLENE GLYCOL, Tyrosine-protein kinase BTK | Authors: | Alexander, R, Milligan, C.M. | Deposit date: | 2022-08-15 | Release date: | 2022-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J.Med.Chem., 65, 2022
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8E5U
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![BU of 8e5u by Molmil](/molmil-images/mine/8e5u) | Co-crystal structure of Chaetomium glucosidase with compound 9 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-22 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E3J
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![BU of 8e3j by Molmil](/molmil-images/mine/8e3j) | Co-crystal structure of Chaetomium glucosidase with compound 4 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E3P
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![BU of 8e3p by Molmil](/molmil-images/mine/8e3p) | Co-crystal structure of Chaetomium glucosidase with compound 5 | Descriptor: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E4Z
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![BU of 8e4z by Molmil](/molmil-images/mine/8e4z) | Co-crystal structure of Chaetomium glucosidase with compound 8 | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(4P)-4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-19 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8ECW
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![BU of 8ecw by Molmil](/molmil-images/mine/8ecw) | Co-crystal structure of Chaetomium glucosidase with compound 11 | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-02 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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4TPP
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![BU of 4tpp by Molmil](/molmil-images/mine/4tpp) | 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors | Descriptor: | 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone, GLYCEROL, SULFATE ION, ... | Authors: | Chmait, S. | Deposit date: | 2014-06-09 | Release date: | 2014-12-17 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility. Bioorg.Med.Chem., 22, 2014
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8E4I
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![BU of 8e4i by Molmil](/molmil-images/mine/8e4i) | Co-crystal structure of Chaetomium glucosidase with compound 6 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-18 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E6G
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![BU of 8e6g by Molmil](/molmil-images/mine/8e6g) | Co-crystal structure of Chaetomium glucosidase with compound 10 | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-22 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E4K
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![BU of 8e4k by Molmil](/molmil-images/mine/8e4k) | Co-crystal structure of Chaetomium glucosidase with compound 7 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-18 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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4TPM
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![BU of 4tpm by Molmil](/molmil-images/mine/4tpm) | |
8EGK
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![BU of 8egk by Molmil](/molmil-images/mine/8egk) | Re-refinement of Crystal Structure of NosGet3d, the All4481 protein from Nostoc sp. PCC 7120 | Descriptor: | AZIDE ION, All4481 protein | Authors: | Barlow, A.N, Manu, M.S, Ramasamy, S, Clemons Jr, W.M. | Deposit date: | 2022-09-12 | Release date: | 2023-05-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structures of Get3d reveal a distinct architecture associated with the emergence of photosynthesis. J.Biol.Chem., 299, 2023
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8E1D
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8EDE
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![BU of 8ede by Molmil](/molmil-images/mine/8ede) | Crystal structure of covalent inhibitor 2-chloro-N'-(N-(4-chlorophenyl)-N-methylglycyl)acetohydrazide bound to Ubiquitin C-terminal Hydrolase-L1 | Descriptor: | 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide, SULFATE ION, Ubiquitin carboxyl-terminal hydrolase isozyme L1 | Authors: | Patel, R, Imhoff, R, Flaherty, D, Das, C. | Deposit date: | 2022-09-04 | Release date: | 2023-09-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Covalent Fragment Screening and Optimization Identifies the Chloroacetohydrazide Scaffold as Inhibitors for Ubiquitin C-terminal Hydrolase L1. J.Med.Chem., 67, 2024
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8EE7
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![BU of 8ee7 by Molmil](/molmil-images/mine/8ee7) | |
8EEA
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![BU of 8eea by Molmil](/molmil-images/mine/8eea) | Structure of E.coli Septu (PtuAB) complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PtuA, PtuB | Authors: | Shen, Z.F, Fu, T.M. | Deposit date: | 2022-09-06 | Release date: | 2023-12-27 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | PtuA and PtuB assemble into an inflammasome-like oligomer for anti-phage defense. Nat.Struct.Mol.Biol., 31, 2024
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8EE4
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![BU of 8ee4 by Molmil](/molmil-images/mine/8ee4) | Structure of PtuA | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PtuA | Authors: | Shen, Z.F, Fu, T.M. | Deposit date: | 2022-09-06 | Release date: | 2024-01-03 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | PtuA and PtuB assemble into an inflammasome-like oligomer for anti-phage defense. Nat.Struct.Mol.Biol., 31, 2024
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