6CY4
| RNA octamer containing 2'-OMe, 4'- Cbeta-OMe U. | Descriptor: | RNA (5'-R(*(CBV)P*GP*AP*AP*(UOB)P*UP*CP*G)-3') | Authors: | Harp, J.M, Egli, M. | Deposit date: | 2018-04-04 | Release date: | 2018-08-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Structural basis for the synergy of 4'- and 2'-modifications on siRNA nuclease resistance, thermal stability and RNAi activity. Nucleic Acids Res., 46, 2018
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5DXT
| p110alpha with GDC-0326 | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | Deposit date: | 2015-09-23 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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6GQP
| Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | Authors: | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6CZQ
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6OWN
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6GJS
| Human NBD1 of CFTR in complex with nanobodies D12 and T4 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, ... | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | Deposit date: | 2018-05-16 | Release date: | 2019-06-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies. Nat Commun, 10, 2019
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6GK4
| Human NBD1 of CFTR in complex with nanobodies D12 and T8 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, GLYCEROL, ... | Authors: | Sigoillot, M, Overtus, M, Grodecka, M, Scholl, D, Garcia-Pino, A, Laeremans, T, He, L, Pardon, E, Hildebrandt, E, Urbatsch, I, Steyaert, J, Riordan, J.R, Govaerts, C. | Deposit date: | 2018-05-18 | Release date: | 2019-06-19 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Domain-interface dynamics of CFTR revealed by stabilizing nanobodies. Nat Commun, 10, 2019
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6H6N
| UbiJ-SCP2 Ubiquinone synthesis protein | Descriptor: | CALCIUM ION, TERBIUM(III) ION, Ubiquinone biosynthesis protein UbiJ | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | Deposit date: | 2018-07-28 | Release date: | 2019-02-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone. Cell Chem Biol, 26, 2019
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2W1F
| Structure determination of Aurora Kinase in complex with inhibitor | Descriptor: | N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | Deposit date: | 2008-10-17 | Release date: | 2009-01-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem., 52, 2009
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6Q6E
| Structural and functional insights into the condensin ATPase cycle | Descriptor: | Condensin complex subunit 2,Structural maintenance of chromosomes protein,Structural maintenance of chromosomes protein | Authors: | Simon, B, Hassler, M, Haering, C.H, Hennig, J. | Deposit date: | 2018-12-10 | Release date: | 2019-07-03 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Structural Basis of an Asymmetric Condensin ATPase Cycle. Mol.Cell, 74, 2019
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2VUX
| Human ribonucleotide reductase, subunit M2 B | Descriptor: | FE (III) ION, RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE SUBUNIT M2 B | Authors: | Welin, M, Moche, M, Andersson, J, Arrowsmith, C.H, Berglund, H, Busam, R.D, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Lehtio, L, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Svensson, L, Thorsell, A.G, Tresaugues, L, van Den Berg, S, Weigelt, J, Wikstrom, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2008-05-31 | Release date: | 2008-07-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Human Ribonucleotide Reductase, Subunit M2 B To be Published
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6Q3S
| Engineered Human HLA_A2 MHC Class I molecule in complex with TCR and SV9 peptide | Descriptor: | ACETATE ION, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Meijers, R, Anjanappa, R, Springer, S, Garcia-Alai, M. | Deposit date: | 2018-12-04 | Release date: | 2019-07-24 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | High-throughput peptide-MHC complex generation and kinetic screenings of TCRs with peptide-receptive HLA-A*02:01 molecules. Sci Immunol, 4, 2019
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6AMG
| cyt P460 of Nitrosomonas sp. AL212 | Descriptor: | Cytochrome P460, HEME C | Authors: | Smith, M, Lancaster, K. | Deposit date: | 2017-08-09 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The Eponymous Cofactors in Cytochrome P460s from Ammonia-Oxidizing Bacteria Are Iron Porphyrinoids Whose Macrocycles Are Dibasic. Biochemistry, 57, 2018
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7C7O
| Crystal structure of E.coli DNA gyrase B in complex with 6-fluoro-8-(methylamino)-2-oxo-1,2-dihydroquinoline derivative | Descriptor: | 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | Authors: | Kamitani, M, Mima, M, Takeuchi, T, Ushiyama, F. | Deposit date: | 2020-05-26 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors. Bioorg.Med.Chem., 28, 2020
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6TNB
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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8BVF
| MoeA2 from Corynebacterium glutamicum in complex with FtsZ-CTD | Descriptor: | Cell division protein FtsZ, Molybdopterin molybdenumtransferase, SODIUM ION, ... | Authors: | Martinez, M, Haouz, A, Wehenkel, A.M, Alzari, P.M. | Deposit date: | 2022-12-03 | Release date: | 2023-02-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Eukaryotic-like gephyrin and cognate membrane receptor coordinate corynebacterial cell division and polar elongation. Biorxiv, 2023
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5FED
| EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.651 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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7C39
| Crystal structure of AofleA from Arthrobotrys oligospora in complex with methylated L-fucose | Descriptor: | AoflcA, CITRIC ACID, GLYCEROL, ... | Authors: | Liu, M, Cheng, X, Wang, J, Zhang, M, Wang, M. | Deposit date: | 2020-05-11 | Release date: | 2020-07-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural insights into the fungi-nematodes interaction mediated by fucose-specific lectin AofleA from Arthrobotrys oligospora. Int.J.Biol.Macromol., 164, 2020
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8BVE
| MoeA2 from Corynebacterium glutamicum | Descriptor: | CITRIC ACID, Molybdopterin molybdenumtransferase, SODIUM ION | Authors: | Martinez, M, Haouz, A, Wehenkel, A.M, Alzari, P.M. | Deposit date: | 2022-12-03 | Release date: | 2023-02-22 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Eukaryotic-like gephyrin and cognate membrane receptor coordinate corynebacterial cell division and polar elongation. Biorxiv, 2023
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5H6J
| DNA targeting ADP-ribosyltransferase Pierisin-1 in complex with beta-NAD+ | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pierisin-1 | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | Deposit date: | 2016-11-14 | Release date: | 2017-08-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1 J. Biol. Chem., 292, 2017
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6H6O
| UbiJ-SCP2 Ubiquinone synthesis protein | Descriptor: | (2S)-2-hydroxybutanedioic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | Deposit date: | 2018-07-28 | Release date: | 2019-02-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone. Cell Chem Biol, 26, 2019
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8PXV
| Targeting extended blood antigens by Akkermansia muciniphila enzymes unveils a missing link for generating universal donor blood | Descriptor: | Beta-N-acetylhexosaminidase, GLYCEROL, SODIUM ION, ... | Authors: | Weikum, J, Jensen, M, Abou Hachem, M, Morth, J.P. | Deposit date: | 2023-07-24 | Release date: | 2024-02-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Akkermansia muciniphila exoglycosidases target extended blood group antigens to generate ABO-universal blood. Nat Microbiol, 9, 2024
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5LO1
| HSP90 WITH indazole derivative | Descriptor: | 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha | Authors: | Graedler, U, Amaral, M, Schuetz, D. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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6WXC
| Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with potential repurposing drug Tipiracil | Descriptor: | 1,2-ETHANEDIOL, 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL, FORMIC ACID, ... | Authors: | Kim, Y, Maltseva, N, Jedrzejczak, R, Welk, L, Endres, M, Chang, C, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-05-10 | Release date: | 2020-05-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2. Commun Biol, 4, 2021
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5H8I
| Crystal structure of Medicago truncatula N-carbamoylputrescine amidohydrolase (MtCPA) in complex with N-(dihydroxymethyl)putrescine | Descriptor: | (4-azanylbutylamino)methanediol, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sekula, B, Ruszkowski, M, Malinska, M, Dauter, Z. | Deposit date: | 2015-12-23 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Investigations of N-carbamoylputrescine Amidohydrolase from Medicago truncatula: Insights into the Ultimate Step of Putrescine Biosynthesis in Plants. Front Plant Sci, 7, 2016
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