7RLS
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | | Descriptor: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-26 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RNK
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-29 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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9E2B
 | | Structure of a solute binding protein from Desulfonauticus sp. bound to L-tryptophan | | Descriptor: | 1,2-ETHANEDIOL, ABC-type transporter, periplasmic subunit family 3, ... | | Authors: | Rahman, M, Frkic, R.L, Smith, O.B, Jackson, C.J. | | Deposit date: | 2024-10-22 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of a solute binding protein from Desulfonauticus sp. bound to L-tryptophan
To Be Published
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5I2H
 | | Crystal structure of O-methyltransferase family 2 protein Plim_1147 from Planctomyces limnophilus DSM 3776 complex with Apigenin | | Descriptor: | 1,2-ETHANEDIOL, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, FORMIC ACID, ... | | Authors: | Chang, C, Duke, N, Bigelow, L, Bearden, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2016-02-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.551 Å) | | Cite: | Crystal structure of O-methyltransferase family 2 protein Plim_1147 from Planctomyces limnophilus DSM 3776 complex with Apigenin.
To Be Published
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4XRG
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9GV4
 | | TBA G-quadruplex binding nanobody (free form) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Nanobody, ... | | Authors: | Pevec, M, Hadzi, S. | | Deposit date: | 2024-09-21 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.534 Å) | | Cite: | Structural basis of G-quadruplex recognition by a camelid antibody fragment.
Nucleic Acids Res., 53, 2025
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7AL5
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6IMX
 | | Crystal structure of V30M mutated transthyretin in complex with 18-Crown-6 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Transthyretin | | Authors: | Yokoyama, T, Kosaka, Y, Matsumoto, K, Kitakami, R, Nabeshima, Y, Mizuguchi, M. | | Deposit date: | 2018-10-24 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Crown Ethers as Transthyretin Amyloidogenesis Inhibitors.
J. Med. Chem., 62, 2019
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6XP2
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6RY1
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8QOP
 | | Capra hircus reactive intermediate deaminase A - K78A | | Descriptor: | 1,2-ETHANEDIOL, 2-iminobutanoate/2-iminopropanoate deaminase, SODIUM ION | | Authors: | Rizzi, G, Visentin, C, Ricagno, S. | | Deposit date: | 2023-09-29 | | Release date: | 2024-06-26 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Site-directed mutagenesis reveals the interplay between stability, structure, and enzymatic activity in RidA from Capra hircus.
Protein Sci., 33, 2024
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8J6V
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8G4V
 | | Horse liver alcohol dehydrogense His-51-Gln form complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | | Authors: | Plapp, B.V, Subramanian, R. | | Deposit date: | 2023-02-10 | | Release date: | 2023-02-22 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Histidine-51 facilitates deprotonation of the zinc-bound ligand during catalysis by horse liver alcohol dehydrogenase
To Be Published
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8P5P
 | | Structure of TECPR1 N-terminal DysF domain | | Descriptor: | GLYCEROL, Tectonin beta-propeller repeat-containing protein 1 | | Authors: | Boyle, K.B, Elliott, P.R, Randow, F. | | Deposit date: | 2023-05-24 | | Release date: | 2023-07-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | TECPR1 conjugates LC3 to damaged endomembranes upon detection of sphingomyelin exposure.
Embo J., 42, 2023
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6P6M
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7RMZ
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 | | Descriptor: | 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | | Deposit date: | 2021-07-28 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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6P6G
 | | Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors | | Descriptor: | 5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | | Authors: | Elkins, P.A, Wang, L. | | Deposit date: | 2019-06-03 | | Release date: | 2020-01-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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9M86
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6QHO
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6PLG
 | | Crystal structure of human PHGDH complexed with Compound 15 | | Descriptor: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2019-06-30 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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8SL9
 | | Crystal structure of Francisella tularensis HPPK-DHPS in complex with HPPK inhibitor HP-73 | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine, ... | | Authors: | Shaw, G.X, Shi, G, Cherry, S, Needle, D, Tropea, J.E, Waugh, D.S, Ji, X. | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of Francisella tularensis HPPK-DHPS in complex with HPPK inhibitor HP-73
To be published
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6XRK
 | | GH5-4 broad specificity endoglucanase from an uncultured bovine rumen ciliate | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bingman, C.A, Smith, R.W, Glasgow, E.M, Fox, B.G. | | Deposit date: | 2020-07-13 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | A structural and kinetic survey of GH5_4 endoglucanases reveals determinants of broad substrate specificity and opportunities for biomass hydrolysis.
J.Biol.Chem., 295, 2020
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5KEM
 | | EBOV sGP in complex with variable Fab domains of IgGs c13C6 and BDBV91 | | Descriptor: | BDBV91 variable Fab domain heavy chain, BDBV91 variable Fab domain light chain, Ebola secreted glycoprotein, ... | | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | | Deposit date: | 2016-06-09 | | Release date: | 2016-09-07 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (5.5 Å) | | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies.
Nat Microbiol, 1, 2016
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8QT3
 | | Crystal structure of human Sirt2 in complex with the super-slow substrate TNFn-5 and NAD+ | | Descriptor: | (2S)-2-dodecylsulfanylpropanoic acid, 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Kalbas, D, Meleshin, M, Einsle, O, Schutkowski, M, Jung, M. | | Deposit date: | 2023-10-12 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | New Super-Slow Substrates as novel Sirtuin-Inhibitors
To Be Published
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6RZI
 | | Galectin-3C in complex with trifluoroaryltriazole monothiogalactoside derivative:1(Hydrogen) | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | | Authors: | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2019-06-13 | | Release date: | 2020-07-08 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.095 Å) | | Cite: | Interplay of halogen bonding and solvation in protein-ligand binding.
Iscience, 27, 2024
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