5A7W
| Crystal structure of human JMJD2A in complex with compound 35 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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2JKS
| Crystal structure of the the bradyzoite specific antigen BSR4 from toxoplasma gondii. | Descriptor: | BRADYZOITE SURFACE ANTIGEN BSR4, ZINC ION | Authors: | Boulanger, M.J, Grigg, M.E, Bruic, E, Grujic, O. | Deposit date: | 2008-08-29 | Release date: | 2009-02-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Characterization of the Bradyzoite Surface Antigen (Bsr4) from Toxoplasma Gondii, a Unique Addition to the Surface Antigen Glycoprotein 1-Related Superfamily. J.Biol.Chem., 284, 2009
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6D20
| Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors | Descriptor: | 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide, High affinity nerve growth factor receptor | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | Deposit date: | 2018-04-12 | Release date: | 2018-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors. J. Med. Chem., 62, 2019
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6YDG
| X-ray structure of LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ... | Authors: | Tandrup, T, Tryfona, T, Frandsen, K.E.H, Johansen, K.S, Dupree, P, Lo Leggio, L. | Deposit date: | 2020-03-20 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Oligosaccharide Binding and Thermostability of Two Related AA9 Lytic Polysaccharide Monooxygenases. Biochemistry, 59, 2020
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4X2H
| Sac3N peptide bound to Mex67:Mtr2 | Descriptor: | Putative mRNA export protein, Putative uncharacterized protein, SER-SER-VAL-PHE-GLY-ALA-PRO-ALA | Authors: | Aibara, S, Valkov, E, Stewart, M. | Deposit date: | 2014-11-26 | Release date: | 2015-06-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Characterization of the Chaetomium thermophilum TREX-2 Complex and its Interaction with the mRNA Nuclear Export Factor Mex67:Mtr2. Structure, 23, 2015
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7B3G
| Notum complex with ARUK3003902 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, ... | Authors: | Zhao, Y, Jone, E.Y. | Deposit date: | 2020-11-30 | Release date: | 2021-12-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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6YDE
| X-ray structure of LPMO | Descriptor: | COPPER (II) ION, LPMO lytic polysaccharide monooxygenase, SULFATE ION, ... | Authors: | Tandrup, T, Tryfona, T, Frandsen, K.E.H, Johansen, K.S, Dupree, P, Lo Leggio, L. | Deposit date: | 2020-03-20 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Oligosaccharide Binding and Thermostability of Two Related AA9 Lytic Polysaccharide Monooxygenases. Biochemistry, 59, 2020
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7OHF
| Cryo-EM structure of pyrococcus furiosus apoferritin in nanofluidic channels | Descriptor: | Ferritin | Authors: | Huber, S.T, Sarajlic, E, Huijink, R, Evers, W.H, Jakobi, A.J. | Deposit date: | 2021-05-10 | Release date: | 2021-08-11 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Nanofluidic chips for cryo-EM structure determination from picoliter sample volumes. Elife, 11, 2022
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7B8C
| Notum-Fragment 147 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide, ... | Authors: | Zhao, Y, Jonees, E.Y. | Deposit date: | 2020-12-12 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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4X5D
| Anthranilate phosphoribosyltransferase variant R193A from Mycobacterium tuberculosis with anthranilate bound | Descriptor: | 2-AMINOBENZOIC ACID, Anthranilate phosphoribosyltransferase, GLYCEROL, ... | Authors: | Cookson, T.V.M, Parker, E.J, Lott, J.S. | Deposit date: | 2014-12-05 | Release date: | 2015-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Variants Reveal the Conformational Changes That Facilitate Delivery of the Substrate to the Active Site. Biochemistry, 54, 2015
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7B84
| Notum-Fragment065 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jonees, E.Y. | Deposit date: | 2020-12-12 | Release date: | 2022-01-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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7B87
| Notum-Fragment074 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jonees, E.Y. | Deposit date: | 2020-12-12 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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4X49
| Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with oseltamivir carboxylate | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, ACETYL GROUP, Anhydrosialidase, ... | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | Deposit date: | 2014-12-02 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation. Nat Commun, 6, 2015
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7B86
| Notum-Fragment067 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jonees, E.Y. | Deposit date: | 2020-12-12 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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4X5B
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5A7S
| Crystal structure of human JMJD2A in complex with compound 44 | Descriptor: | 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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7B8D
| Notum-Fragment 151 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-amino-N-(pyridin-2-yl)benzenesulfonamide, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jonees, E.Y. | Deposit date: | 2020-12-12 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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4XAY
| Cycles of destabilization and repair underlie evolutionary transitions in enzymes | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R8, ... | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | Deposit date: | 2014-12-16 | Release date: | 2015-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat.Chem.Biol., 12, 2016
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2JIL
| Crystal structure of 2nd PDZ domain of glutamate receptor interacting protein-1 (GRIP1) | Descriptor: | 1,2-ETHANEDIOL, GLUTAMATE RECEPTOR INTERACTING PROTEIN-1, THIOCYANATE ION | Authors: | Tickle, J, Elkins, J, Pike, A.C.W, Cooper, C, Salah, E, Papagrigoriou, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Doyle, D. | Deposit date: | 2007-06-28 | Release date: | 2007-07-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal Structure of 2Nd Pdz Domain of Glutamate Receptor Interacting Protein-1 (Grip1) To be Published
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7B89
| Notum-Fragment077 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Zhao, Y, Jonees, E.Y. | Deposit date: | 2020-12-12 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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6YOC
| Structure of Lysozyme from COC IMISX setup collected by still serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETIC ACID, BROMIDE ION, ... | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | Deposit date: | 2020-04-14 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography. Iucrj, 7, 2020
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4XDK
| Crystal structure of human two pore domain potassium ion channel TREK2 (K2P10.1) in complex with norfluoxetine | Descriptor: | (3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, (3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Pike, A.C.W, Dong, Y.Y, Mackenzie, A, Mukhopadhyay, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Carpenter, E.P, Structural Genomics Consortium (SGC) | Deposit date: | 2014-12-19 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | K2P channel gating mechanisms revealed by structures of TREK-2 and a complex with Prozac. Science, 347, 2015
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2J4I
| CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | Descriptor: | 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-, ... | Authors: | Young, R.J, Campbell, M, Borthwick, A.D, Brown, D, Chan, C, Convery, M.A, Crowe, M.C, Dayal, S, Diallo, H, Kelly, H.A, Paul King, N, Kleanthous, S, Kurtis, C.L, Mason, A.M, Mordaunt, J.E, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Smith, P.W, Watson, N.S, Weston, H.E, Zhou, P. | Deposit date: | 2006-08-31 | Release date: | 2006-09-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure- and Property-Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Acyclic Alanyl Amides as P4 Motifs. Bioorg.Med.Chem.Lett., 16, 2006
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8Q3W
| ATP-bound IstB in complex to duplex DNA | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (48-MER) Target DNA FW, DNA (48-MER) Traget DNA Rv, ... | Authors: | de la Gandara, A, Spinola-Amilibia, M, Araujo-Bazan, L, Nunez-Ramirez, R, Berger, J.M, Arias-Palomo, E. | Deposit date: | 2023-08-04 | Release date: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.18 Å) | Cite: | Molecular basis for transposase activation by a dedicated AAA+ ATPase. Nature, 630, 2024
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3HWX
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