8DAB
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![BU of 8dab by Molmil](/molmil-images/mine/8dab) | Coevolved affibody-Z domain pair LL2.c17 | Descriptor: | Affibody LL2.IVVY, Immunoglobulin G-binding protein A | Authors: | Jude, K.M, Yang, A, Garcia, K.C. | Deposit date: | 2022-06-13 | Release date: | 2023-07-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.134 Å) | Cite: | Deploying synthetic coevolution and machine learning to engineer protein-protein interactions. Science, 381, 2023
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4WOE
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![BU of 4woe by Molmil](/molmil-images/mine/4woe) | The duplicated taurocyamine kinase from Schistosoma mansoni with bound transition state analog (TSA) components | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, NITRATE ION, ... | Authors: | Merceron, R, Awama, A, Montserret, R, Marcillat, O, Gouet, P. | Deposit date: | 2014-10-15 | Release date: | 2015-04-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Substrate-free and -bound Crystal Structures of the Duplicated Taurocyamine Kinase from the Human Parasite Schistosoma mansoni. J.Biol.Chem., 290, 2015
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5N6A
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![BU of 5n6a by Molmil](/molmil-images/mine/5n6a) | Cardiac muscle myosin motor domain in the pre-powerstroke state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Planelles-Herrero, V.J, Hartman, J.J, Robert-Paganin, J, Malik, F.I, Houdusse, A. | Deposit date: | 2017-02-14 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Mechanistic and structural basis for activation of cardiac myosin force production by omecamtiv mecarbil. Nat Commun, 8, 2017
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7SE9
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![BU of 7se9 by Molmil](/molmil-images/mine/7se9) | Crystal structure of human Fibrillarin in complex with compound 1 from single soak | Descriptor: | (5S)-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazin-1(2H)-one, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Shi, Y, El-Deeb, I.M, Masic, V, Hartley-Tassell, L, Maggioni, A, von Itzstein, M, Ve, T. | Deposit date: | 2021-09-30 | Release date: | 2022-02-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Cofactor Competitive Inhibitors against the Human Methyltransferase Fibrillarin. Pharmaceuticals, 15, 2021
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8RCW
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![BU of 8rcw by Molmil](/molmil-images/mine/8rcw) | Crystal structure of the Mycobacterium tuberculosis regulator VirS (N-terminal fragment 4-208) in complex with the lead compound SMARt751 | Descriptor: | 4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one, HTH-type transcriptional regulator VirS | Authors: | Grosse, C, Sigoillot, M, Megalizzi, V, Tanina, A, Willand, N, Baulard, A.R, Wintjens, R. | Deposit date: | 2023-12-07 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.692 Å) | Cite: | Crystal structure of the Mycobacterium tuberculosis VirS regulator reveals its interaction with the lead compound SMARt751. J.Struct.Biol., 216, 2024
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7SKL
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![BU of 7skl by Molmil](/molmil-images/mine/7skl) | Complex between S. aureus aureolysin and IMPI mutant I57I | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, IMPI alpha, ... | Authors: | Mendes, S.R, Eckhard, U, Rodriguez-Banqueri, A, Guevara, T, Gomis-Ruth, F.X. | Deposit date: | 2021-10-21 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An engineered protein-based submicromolar competitive inhibitor of the Staphylococcus aureus virulence factor aureolysin Comput Struct Biotechnol J, 20, 2022
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6Q5B
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![BU of 6q5b by Molmil](/molmil-images/mine/6q5b) | OXA-48_P68A-AVI. Evolutionary trade-offs of OXA-48 mediated ceftazidime-avibactam resistance | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, CARBON DIOXIDE, ... | Authors: | Frohlich, C, Sorum, V, Thomassen, A.M, Johnsen, P.J, Leiros, H.K.S, Samuelsen, O. | Deposit date: | 2018-12-07 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | OXA-48-Mediated Ceftazidime-Avibactam Resistance Is Associated with Evolutionary Trade-Offs. Msphere, 4, 2019
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8AGB
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![BU of 8agb by Molmil](/molmil-images/mine/8agb) | Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide bound | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | Deposit date: | 2022-07-19 | Release date: | 2022-12-07 | Last modified: | 2023-10-18 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase. Nat Commun, 13, 2022
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6X5E
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![BU of 6x5e by Molmil](/molmil-images/mine/6x5e) | Crystal structure of a Lewis-binding Fab (ch88.2) | Descriptor: | NICKEL (II) ION, ch88.2 Fab heavy chain, ch88.2 Fab light chain | Authors: | Soliman, C, Ramsland, P.A. | Deposit date: | 2020-05-26 | Release date: | 2020-08-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Molecular and structural basis for Lewis glycan recognition by a cancer-targeting antibody. Biochem.J., 477, 2020
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6N1Q
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![BU of 6n1q by Molmil](/molmil-images/mine/6n1q) | Dihedral oligomeric complex of GyrA N-terminal fragment, solved by cryoEM in D2 symmetry | Descriptor: | DNA gyrase subunit A | Authors: | Soczek, K.M, Grant, T, Rosenthal, P.B, Mondragon, A. | Deposit date: | 2018-11-10 | Release date: | 2018-12-05 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (5.16 Å) | Cite: | CryoEM structures of open dimers of Gyrase A in complex with DNA illuminate mechanism of strand passage. Elife, 7, 2018
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6X5J
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![BU of 6x5j by Molmil](/molmil-images/mine/6x5j) | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | Descriptor: | 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ... | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | Deposit date: | 2020-05-26 | Release date: | 2020-06-24 | Method: | X-RAY DIFFRACTION (2.513 Å) | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6X5L
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![BU of 6x5l by Molmil](/molmil-images/mine/6x5l) | Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors | Descriptor: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ... | Authors: | Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S. | Deposit date: | 2020-05-26 | Release date: | 2020-06-24 | Method: | X-RAY DIFFRACTION (2.246 Å) | Cite: | Discovery of hydroxy pyrimidine Factor IXa inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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7BK4
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![BU of 7bk4 by Molmil](/molmil-images/mine/7bk4) | Crystal structure of RXRalpha ligand binding domain in complex with a fragment of the TIF2 coactivator | Descriptor: | 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | le Maire, A, Bourguet, W. | Deposit date: | 2021-01-15 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR). J.Mol.Biol., 433, 2021
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6N60
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![BU of 6n60 by Molmil](/molmil-images/mine/6n60) | Escherichia coli RNA polymerase sigma70-holoenzyme bound to upstream fork promoter DNA and Microcin J25 (MccJ25) | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | Authors: | Braffman, N, Hauver, J, Campbell, E.A, Darst, S.A. | Deposit date: | 2018-11-23 | Release date: | 2019-01-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.68 Å) | Cite: | Structural mechanism of transcription inhibition by lasso peptides microcin J25 and capistruin. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8CWY
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![BU of 8cwy by Molmil](/molmil-images/mine/8cwy) | |
4WPO
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![BU of 4wpo by Molmil](/molmil-images/mine/4wpo) | Crystal structure of the Thermus thermophilus 70S ribosome in complex with elongation factor G in the pre-translocational state | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Lin, J, Gagnon, M.G, Steitz, T.A. | Deposit date: | 2014-10-20 | Release date: | 2015-01-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Conformational Changes of Elongation Factor G on the Ribosome during tRNA Translocation. Cell, 160, 2015
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8S4T
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8B2N
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![BU of 8b2n by Molmil](/molmil-images/mine/8b2n) | Potempin A (PotA) from Tannerella forsythia in complex with the catalytic domain of human MMP-12 | Descriptor: | CALCIUM ION, Macrophage metalloelastase, Tannerella forsythia potempin A (PotA), ... | Authors: | Potempa, J, Ksiazek, M, Goulas, T, Cuppari, A, Rodriguez-Banqueri, A, Arolas, J.L, Lopez-Pelegrin, M, Garcia-Ferrer, I, Guevara, T. | Deposit date: | 2022-09-14 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A unique network of attack, defence and competence on the outer membrane of the periodontitis pathogen Tannerella forsythia. Chem Sci, 14, 2023
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8AGC
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![BU of 8agc by Molmil](/molmil-images/mine/8agc) | Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide and non-acceptor peptide bound | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | Deposit date: | 2022-07-19 | Release date: | 2022-12-07 | Last modified: | 2023-10-18 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase. Nat Commun, 13, 2022
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8CUS
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6W3O
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![BU of 6w3o by Molmil](/molmil-images/mine/6w3o) | Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with 4-methylisoleucine | Descriptor: | 4-methylisoleucine, CHLORIDE ION, Methyl-accepting chemotaxis protein, ... | Authors: | Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A. | Deposit date: | 2020-03-09 | Release date: | 2020-05-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3. Biomolecules, 10, 2020
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8CUT
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![BU of 8cut by Molmil](/molmil-images/mine/8cut) | |
6Q5F
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![BU of 6q5f by Molmil](/molmil-images/mine/6q5f) | OXA-48_P68A-CAZ. Evolutionary trade-offs of OXA-48 mediated ceftazidime-avibactam resistance | Descriptor: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Beta-lactamase, CHLORIDE ION, ... | Authors: | Frohlich, C, Sorum, V, Thomassen, A.M, Johnsen, P.J, Leiros, H.-K.S, Samuelsen, O. | Deposit date: | 2018-12-08 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | OXA-48-Mediated Ceftazidime-Avibactam Resistance Is Associated with Evolutionary Trade-Offs. Msphere, 4, 2019
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6TPE
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![BU of 6tpe by Molmil](/molmil-images/mine/6tpe) | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | Descriptor: | 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Hansen, B.B, Jepsen, T.H, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Molck, C, Rai, S, Nasipireddy, V.R, Jestel, A, Lammens, A, Ritzen, A. | Deposit date: | 2019-12-13 | Release date: | 2020-06-10 | Last modified: | 2020-07-22 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity. J.Med.Chem., 63, 2020
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8CUW
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![BU of 8cuw by Molmil](/molmil-images/mine/8cuw) | |