6YVE
 
 | | Glycogen phosphorylase b in complex with pelargonidin 3-O-beta-D-glucoside | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Drakou, C.E, Gardeli, C, Tsialtas, I, Alexopoulos, S, Mallouchos, A, Koulas, S, Tsagkarakou, A, Asimakopoulos, D, Leonidas, D.D, Psarra, A.M, Skamnaki, V.T. | | Deposit date: | 2020-04-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Affinity Crystallography Reveals Binding of Pomegranate Juice Anthocyanins at the Inhibitor Site of Glycogen Phosphorylase: The Contribution of a Sugar Moiety to Potency and Its Implications to the Binding Mode.
J.Agric.Food Chem., 68, 2020
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7TV9
 | | HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ... | | Authors: | Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L. | | Deposit date: | 2022-02-04 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation.
Biomolecules, 12, 2022
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6OXM
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7ZMW
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6CYO
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7ZFO
 | | BRD4 in complex with FragLite28 | | Descriptor: | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6HZG
 | | BP0997, GH138 enzyme targeting pectin rhamnogalacturonan II | | Descriptor: | BPa0997 N-ter E361S, CHLORIDE ION, SODIUM ION, ... | | Authors: | Basle, A, Cartmell, A, Labourel, A, Gilbert, H. | | Deposit date: | 2018-10-23 | | Release date: | 2019-03-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and functional analyses of glycoside hydrolase 138 enzymes targeting chain A galacturonic acid in the complex pectin rhamnogalacturonan II.
J.Biol.Chem., 294, 2019
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8RNW
 | | Hen Egg White Lysozyme soaked with trans-Ru(DMSO)4Cl2 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Oszajca, M, Flejszar, M, Szura, A, Drozdz, P, Brindell, M, Kurpiewska, K. | | Deposit date: | 2024-01-11 | | Release date: | 2024-01-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Exploring the coordination chemistry of ruthenium complexes with lysozymes: structural and in-solution studies.
Front Chem, 12, 2024
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6YX0
 | | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | | Descriptor: | 4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid, PWQ-THR-ARG-LEU, SH3 and multiple ankyrin repeat domains protein 1 | | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | | Deposit date: | 2020-04-30 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Chem Sci, 12, 2021
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7ZFN
 | | BRD4 in complex with FragLite24 | | Descriptor: | 4-bromanyl-2-oxidanyl-benzoic acid, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6ZGZ
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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6OYH
 | | Crystal structure of MraY bound to carbacaprazamycin | | Descriptor: | (5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine, MraYAA nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase | | Authors: | Mashalidis, E.H, Lee, S.Y. | | Deposit date: | 2019-05-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Chemical logic of MraY inhibition by antibacterial nucleoside natural products.
Nat Commun, 10, 2019
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6GXG
 | | Tryparedoxin from Trypanosoma brucei in complex with CFT | | Descriptor: | 5-(4-fluorophenyl)-2-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one, GLYCEROL, Tryparedoxin | | Authors: | Bader, N, Wagner, A, Hellmich, U, Schindelin, H. | | Deposit date: | 2018-06-27 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Inhibitor-Induced Dimerization of an Essential Oxidoreductase from African Trypanosomes.
Angew. Chem. Int. Ed. Engl., 58, 2019
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7U0N
 | | Crystal structure of chimeric omicron RBD (strain BA.1) complexed with human ACE2 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Geng, Q, Shi, K, Ye, G, Zhang, W, Aihara, H, Li, F. | | Deposit date: | 2022-02-18 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural Basis for Human Receptor Recognition by SARS-CoV-2 Omicron Variant BA.1.
J.Virol., 96, 2022
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6OMX
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6I05
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6GZU
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7ZX2
 | | Tubulin-Pelophen B complex | | Descriptor: | (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Estevez-Gallego, J, Diaz, J.F, Van der Eycken, J, Oliva, M.A. | | Deposit date: | 2022-05-20 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chemical modulation of microtubule structure through the laulimalide/peloruside site.
Structure, 31, 2023
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6H3G
 | | Alcohol oxidase from Phanerochaete chrysosporium | | Descriptor: | Alcohol oxidase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Nguyen, Q.-T, Romero, E, Dijkman, W.P, de Vasconcellos, S.P, Binda, C, Mattevi, A, Fraaije, M.W. | | Deposit date: | 2018-07-18 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Engineering of Phanerochaete chrysosporium Alcohol Oxidase for Enhanced Oxidative Power toward Glycerol.
Biochemistry, 57, 2018
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6I0Q
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7TII
 | | Annealed structure of oxidized bovine cytochrome c oxidase with reduced metal centers induced by synchrotron X-ray exposure | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Ishigami, I, Rousseau, D.L, Yeh, S.-R, Russi, S, Cohen, A. | | Deposit date: | 2022-01-13 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Temperature-dependent structural transition following X-ray-induced metal center reduction in oxidized cytochrome c oxidase.
J.Biol.Chem., 298, 2022
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6H4J
 | | Usp25 catalytic domain | | Descriptor: | CHLORIDE ION, Ubiquitin carboxyl-terminal hydrolase 25 | | Authors: | Klemm, T.A, Sauer, F, Kisker, C. | | Deposit date: | 2018-07-21 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Differential Oligomerization of the Deubiquitinases USP25 and USP28 Regulates Their Activities.
Mol.Cell, 74, 2019
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6H4V
 | | Crystal structure of human KDM4A in complex with compound 34g | | Descriptor: | 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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8RNX
 | | Hen Egg White Lysozyme soaked with [HIsq][trans-RuCl4(DMSO)(Isq)] | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Oszajca, M, Flejszar, M, Szura, A, Drozdz, P, Brindell, M, Kurpiewska, K. | | Deposit date: | 2024-01-11 | | Release date: | 2024-01-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploring the coordination chemistry of ruthenium complexes with lysozymes: structural and in-solution studies.
Front Chem, 12, 2024
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7B90
 | | Circular permutant of ribosomal protein S6, P54-55 truncated, I8A mutant | | Descriptor: | 30S ribosomal protein S6,30S ribosomal protein S6 | | Authors: | Wang, H, Logan, D.T, Oliveberg, M. | | Deposit date: | 2020-12-13 | | Release date: | 2022-06-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Circular permutant of ribosomal protein S6, P54-55 truncate, I8A
To Be Published
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