7PZQ
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![BU of 7pzq by Molmil](/molmil-images/mine/7pzq) | Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | 著者 | Schubert, R, Reinke, P, Galchenkova, M, Oberthuer, D, Murillo, G.E.P, Kim, C, Bean, R, Turk, D, Hinrichs, W, Middendorf, P, Round, A, Schmidt, C, Mills, G, Kirkwood, H, Han, H, Koliyadu, J, Bielecki, J, Gelisio, L, Sikorski, M, Kloos, M, Vakilii, M, Yefanov, O.N, Vagovic, P, de-Wijn, R, Letrun, R, Guenther, S, White, T.A, Sato, T, Srinivasan, V, Kim, Y, Chretien, A, Han, S, Brognaro, H, Maracke, J, Knoska, J, Seychell, B.C, Brings, L, Norton-Baker, B, Geng, T, Dore, A.S, Uetrecht, C, Redecke, L, Beck, T, Lorenzen, K, Betzel, C, Mancuso, A.P, Bajt, S, Chapman, H.N, Meents, A, Lane, T.J. | 登録日 | 2021-10-13 | 公開日 | 2023-01-25 | 最終更新日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds. Nat Commun, 15, 2024
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5IKV
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7ZLP
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![BU of 7zlp by Molmil](/molmil-images/mine/7zlp) | Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 9 | 分子名称: | Elongin-B, Elongin-C, PHOSPHATE ION, ... | 著者 | Ramachandran, S, Ciulli, A, Makukhin, N. | 登録日 | 2022-04-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun, 14, 2023
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7AVS
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![BU of 7avs by Molmil](/molmil-images/mine/7avs) | Crystal structure of SOS1 in complex with compound 6 | 分子名称: | 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine, IMIDAZOLE, Son of sevenless homolog 1 | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-06 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7AVT
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![BU of 7avt by Molmil](/molmil-images/mine/7avt) | Crystal structure of SOS1 in complex with compound 7 | 分子名称: | IMIDAZOLE, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-06 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7PSC
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![BU of 7psc by Molmil](/molmil-images/mine/7psc) | Crystal structure of the disease-causing I358T mutant of the human dihydrolipoamide dehydrogenase | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, mitochondrial, ... | 著者 | Nemes-Nikodem, E, Szabo, E, Zambo, Z, Vass, K.R, Taberman, H, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A. | 登録日 | 2021-09-22 | 公開日 | 2023-04-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.436 Å) | 主引用文献 | Structural and Biochemical Investigation of Selected Pathogenic Mutants of the Human Dihydrolipoamide Dehydrogenase. Int J Mol Sci, 24, 2023
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5L6K
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![BU of 5l6k by Molmil](/molmil-images/mine/5l6k) | Crystal Structure of Human Carbonic Anhydrase II in Complex with a Quinoline Oligoamide Foldamer | 分子名称: | 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid, 8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid, 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid, ... | 著者 | Jewginski, M, Langlois d'Estaintot, B, Granier, T, Huc, Y. | 登録日 | 2016-05-30 | 公開日 | 2017-03-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Self-Assembled Protein-Aromatic Foldamer Complexes with 2:3 and 2:2:1 Stoichiometries. J. Am. Chem. Soc., 139, 2017
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8SWX
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![BU of 8swx by Molmil](/molmil-images/mine/8swx) | BG505 Boost2 SOSIP.664 in complex with NHP polyclonal antibody Base4 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Base4 Heavy Chain, ... | 著者 | Pratap, P.P, Antansijevic, A, Ward, A.B. | 登録日 | 2023-05-19 | 公開日 | 2024-05-22 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | 主引用文献 | Priming antibody responses to the fusion peptide in rhesus macaques. Npj Vaccines, 9, 2024
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7ALG
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![BU of 7alg by Molmil](/molmil-images/mine/7alg) | The RSLex - sulfonato-calix[8]arene complex, P3 form, acetate pH 4.0 | 分子名称: | Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... | 著者 | Ramberg, K, Engilberge, S, Crowley, P.B. | 登録日 | 2020-10-06 | 公開日 | 2021-04-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.452 Å) | 主引用文献 | Facile Fabrication of Protein-Macrocycle Frameworks. J.Am.Chem.Soc., 143, 2021
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6AHD
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![BU of 6ahd by Molmil](/molmil-images/mine/6ahd) | The Cryo-EM Structure of Human Pre-catalytic Spliceosome (B complex) at 3.8 angstrom resolution | 分子名称: | 116 kDa U5 small nuclear ribonucleoprotein component, Brr2, U5 small nuclear ribonucleoprotein 200 kDa helicase, ... | 著者 | Zhan, X, Yan, C, Zhang, X, Shi, Y. | 登録日 | 2018-08-17 | 公開日 | 2018-11-14 | 最終更新日 | 2021-06-30 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Structures of the human pre-catalytic spliceosome and its precursor spliceosome. Cell Res., 28, 2018
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6Y26
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![BU of 6y26 by Molmil](/molmil-images/mine/6y26) | Crystal structure of HLA-B2705 complexed with the nona-peptide mA | 分子名称: | Beta-2-microglobulin, CHLORIDE ION, GLY-ARG-LEU-ASN-ALA-PRO-ILE-LYS-VAL, ... | 著者 | Loll, B, Rueckert, C, Ziegler, B.-U, Ziegler, A. | 登録日 | 2020-02-15 | 公開日 | 2020-12-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | A CENTRAL PEPTIDE RESIDUE CAN CONTROL
MHC POLYMORPHISM-DEPENDENT ANTIGEN PRESENTATION to be published
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7O07
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4X50
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![BU of 4x50 by Molmil](/molmil-images/mine/4x50) | Crystal structure of FimH in complex with biphenyl alpha-D-mannopyranoside | 分子名称: | Protein FimH, biphenyl-4-yl alpha-D-mannopyranoside | 著者 | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | 登録日 | 2014-12-04 | 公開日 | 2015-05-20 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography. Chembiochem, 16, 2015
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7B18
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![BU of 7b18 by Molmil](/molmil-images/mine/7b18) | SARS-CoV-spike bound to two neutralising nanobodies | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody against SARS-CoV-2 VHH E, ... | 著者 | Hallberg, B.M, Das, H. | 登録日 | 2020-11-24 | 公開日 | 2021-04-28 | 実験手法 | ELECTRON MICROSCOPY (2.62 Å) | 主引用文献 | Structure-guided multivalent nanobodies block SARS-CoV-2 infection and suppress mutational escape. Science, 371, 2021
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5IKR
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6SMW
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![BU of 6smw by Molmil](/molmil-images/mine/6smw) | A. thaliana serine hydroxymethyltransferase isoform 2 (AtSHMT2) in complex with pemetrexed | 分子名称: | 1,2-ETHANEDIOL, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, PYRIDOXAL-5'-PHOSPHATE, ... | 著者 | Ruszkowski, M, Sekula, B, Dauter, Z. | 登録日 | 2019-08-23 | 公開日 | 2020-01-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Structural basis of methotrexate and pemetrexed action on serine hydroxymethyltransferases revealed using plant models. Sci Rep, 9, 2019
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7NQO
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![BU of 7nqo by Molmil](/molmil-images/mine/7nqo) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7O0C
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![BU of 7o0c by Molmil](/molmil-images/mine/7o0c) | Human phosphomannomutase 2 (PMM2) wild-type in apo state | 分子名称: | CHLORIDE ION, MAGNESIUM ION, Phosphomannomutase 2, ... | 著者 | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | 登録日 | 2021-03-26 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O4G
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![BU of 7o4g by Molmil](/molmil-images/mine/7o4g) | Human phosphomannomutase 2 (PMM2) wild-type soaked with the activator glucose 1,6-bisphosphate | 分子名称: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | 著者 | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | 登録日 | 2021-04-06 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7NQM
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![BU of 7nqm by Molmil](/molmil-images/mine/7nqm) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7O1B
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![BU of 7o1b by Molmil](/molmil-images/mine/7o1b) | Human phosphomannomutase 2 (PMM2) wild-type co-crystallized with the activator glucose 1,6-bisphosphate | 分子名称: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | 登録日 | 2021-03-29 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3.08 Å) | 主引用文献 | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O5Z
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![BU of 7o5z by Molmil](/molmil-images/mine/7o5z) | Human phosphomannomutase 2 (PMM2) with mutation T237M in apo state | 分子名称: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | 著者 | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | 登録日 | 2021-04-09 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O58
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![BU of 7o58 by Molmil](/molmil-images/mine/7o58) | Human phosphomannomutase 2 (PMM2) with mutation T237M in complex with the activator glucose 1,6-bisphosphate | 分子名称: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | 著者 | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | 登録日 | 2021-04-08 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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6P9C
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![BU of 6p9c by Molmil](/molmil-images/mine/6p9c) | OXA-48 carbapanemase, doripenem complex | 分子名称: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, CADMIUM ION, ... | 著者 | Smith, C.A, Vakulenko, S.B. | 登録日 | 2019-06-10 | 公開日 | 2019-08-07 | 最終更新日 | 2019-10-09 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural Insights into the Mechanism of Carbapenemase Activity of the OXA-48 beta-Lactamase. Antimicrob.Agents Chemother., 63, 2019
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6V7O
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