6I58
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![BU of 6i58 by Molmil](/molmil-images/mine/6i58) | Allosteric activation of human prekallikrein by apple domain disc rotation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Li, C, Pathak, M, McCrae, K, Dreveny, I, Emsley, J. | Deposit date: | 2018-11-13 | Release date: | 2019-03-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI. J.Thromb.Haemost., 17, 2019
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3DYJ
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![BU of 3dyj by Molmil](/molmil-images/mine/3dyj) | |
2M32
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![BU of 2m32 by Molmil](/molmil-images/mine/2m32) | Alpha-1 integrin I-domain in complex with GLOGEN triple helical peptide | Descriptor: | GLOGEN peptide, Integrin alpha-1, MAGNESIUM ION | Authors: | Chin, Y, Headey, S, Mohanty, B, McEwan, P, Swarbrick, J, Mulhern, T, Emsley, J, Simpson, J, Scanlon, M. | Deposit date: | 2013-01-07 | Release date: | 2013-11-06 | Last modified: | 2014-02-12 | Method: | SOLUTION NMR | Cite: | The Structure of Integrin alpha 1I Domain in Complex with a Collagen-mimetic Peptide. J.Biol.Chem., 288, 2013
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7QOX
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![BU of 7qox by Molmil](/molmil-images/mine/7qox) | Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Li, C, Awital, B, Wong, S, Dreveny, I, Meijers, J, Emsley, J. | Deposit date: | 2021-12-29 | Release date: | 2023-01-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI. J Thromb Haemost, 17, 2019
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7QOT
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![BU of 7qot by Molmil](/molmil-images/mine/7qot) | Factor XI and Plasma Kallikrein apple domain structures reveals different kininogen bound complexes | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa heavy chain, Kininogen-1 light chain, ... | Authors: | Li, C, Awital, B, Wong, S, Dreveny, I, Meijers, J, Emsley, J. | Deposit date: | 2021-12-28 | Release date: | 2023-01-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI. J Thromb Haemost, 17, 2019
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8OS5
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![BU of 8os5 by Molmil](/molmil-images/mine/8os5) | Crystal structure of the Factor XII heavy chain reveals an interlocking dimer with a FnII to kringle domain interaction | Descriptor: | Coagulation factor XII-Mie | Authors: | Li, C, Saleem, M, Kaira, B.G, Brown, A, Wilson, C, Philippou, H, Emsley, J. | Deposit date: | 2023-04-18 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Factor XII and kininogen asymmetric assembly with gC1qR/C1QBP/P32 is governed by allostery. Blood, 136, 2020
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5DWZ
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![BU of 5dwz by Molmil](/molmil-images/mine/5dwz) | Structural and functional characterization of PqsBC, a condensing enzyme in the biosynthesis of the Pseudomonas aeruginosa quinolone signal | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-oxoacyl-(Acyl carrier protein) synthase III, 3-oxoacyl-[acyl-carrier-protein] synthase 3, ... | Authors: | Drees, S.L, Li, C, Prasetya, F, Saleem, M, Dreveny, I, Hennecke, U, Williams, P, Emsley, J, Fetzner, S. | Deposit date: | 2015-09-23 | Release date: | 2016-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | PqsBC, a Condensing Enzyme in the Biosynthesis of the Pseudomonas aeruginosa Quinolone Signal: CRYSTAL STRUCTURE, INHIBITION, AND REACTION MECHANISM. J.Biol.Chem., 291, 2016
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6Z17
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![BU of 6z17 by Molmil](/molmil-images/mine/6z17) | PqsR (MvfR) in complex with antagonist 6 | Descriptor: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-12 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
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6YZ3
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![BU of 6yz3 by Molmil](/molmil-images/mine/6yz3) | PqsR (MvfR) in complex with antagonist 19 | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, LysR family transcriptional regulator | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-06 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
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6Z07
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![BU of 6z07 by Molmil](/molmil-images/mine/6z07) | PqsR (MvfR) in complex with antagonist 12 | Descriptor: | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one, GLYCEROL, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-07 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
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6GHA
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![BU of 6gha by Molmil](/molmil-images/mine/6gha) | USP15 catalytic domain structure | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 15,Ubiquitin carboxyl-terminal hydrolase 15, ZINC ION | Authors: | Ward, S.J, Gratton, H.E, Caulton, S.G, Emsley, J, Dreveny, I. | Deposit date: | 2018-05-06 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The structure of the deubiquitinase USP15 reveals a misaligned catalytic triad and an open ubiquitin-binding channel. J. Biol. Chem., 293, 2018
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6GH9
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![BU of 6gh9 by Molmil](/molmil-images/mine/6gh9) | USP15 catalytic domain in complex with small molecule | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, DIMETHYL SULFOXIDE, Ubiquitin carboxyl-terminal hydrolase 15, ... | Authors: | Ward, S.J, Gratton, H.E, Caulton, S.G, Emsley, J, Dreveny, I. | Deposit date: | 2018-05-06 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The structure of the deubiquitinase USP15 reveals a misaligned catalytic triad and an open ubiquitin-binding channel. J. Biol. Chem., 293, 2018
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6Z5K
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![BU of 6z5k by Molmil](/molmil-images/mine/6z5k) | PqsR (MvfR) in complex with antagonist 18 | Descriptor: | 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2020-05-26 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR. Eur.J.Med.Chem., 208, 2020
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7B01
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![BU of 7b01 by Molmil](/molmil-images/mine/7b01) | ADAMTS13-CUB12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Maltodextrin-binding protein,Maltodextrin-binding protein,Maltodextrin-binding protein,ADAMTS13 CUB12,A disintegrin and metalloproteinase with thrombospondin motifs 13,A disintegrin and metalloproteinase with thrombospondin motifs 13,A disintegrin and metalloproteinase with thrombospondin motifs 13, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Kim, H.J, Emsley, J. | Deposit date: | 2020-11-18 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of ADAMTS13 CUB domains reveals their role in global latency. Sci Adv, 7, 2021
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1XWJ
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![BU of 1xwj by Molmil](/molmil-images/mine/1xwj) | Vinculin head (1-258) in complex with the talin vinculin binding site 3 (1945-1969) | Descriptor: | Talin, Vinculin | Authors: | Gingras, A.R, Papagrigoriou, E, Barsukov, I.L, Critchley, D.R, Emsley, J. | Deposit date: | 2004-11-01 | Release date: | 2005-10-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and Dynamic Characterization of a Vinculin Binding Site in the Talin Rod Biochemistry, 45, 2006
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6SZW
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![BU of 6szw by Molmil](/molmil-images/mine/6szw) | |
8OYP
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![BU of 8oyp by Molmil](/molmil-images/mine/8oyp) | Crystal structure of Ubiquitin specific protease 11 (USP11) in complex with a substrate mimetic | Descriptor: | CADMIUM ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Maurer, S.K, Caulton, S.G, Ward, S.J, Emsley, J, Dreveny, I. | Deposit date: | 2023-05-05 | Release date: | 2023-10-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Ubiquitin-specific protease 11 structure in complex with an engineered substrate mimetic reveals a molecular feature for deubiquitination selectivity. J.Biol.Chem., 299, 2023
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1U89
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![BU of 1u89 by Molmil](/molmil-images/mine/1u89) | Solution structure of VBS2 fragment of talin | Descriptor: | Talin 1 | Authors: | Fillingham, I, Gingras, A.R, Papagrigoriou, E, Patel, B, Emsley, J, Roberts, G.C.K, Critchley, D.R, Barsukov, I.L. | Deposit date: | 2004-08-05 | Release date: | 2005-01-18 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | A vinculin binding domain from the talin rod unfolds to form a complex with the vinculin head. Structure, 13, 2005
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6TPR
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![BU of 6tpr by Molmil](/molmil-images/mine/6tpr) | PqsR (MvfR) bound to inhibitory compound 40 | Descriptor: | 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide, Transcriptional regulator MvfR | Authors: | Richardson, W.K, Emsley, J. | Deposit date: | 2019-12-14 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa. Front Chem, 8, 2020
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2B0H
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![BU of 2b0h by Molmil](/molmil-images/mine/2b0h) | Solution structure of VBS3 fragment of talin | Descriptor: | Talin-1 | Authors: | Gingras, A.R, Vogel, K.P, Steinhoff, H.J, Ziegler, W.H, Patel, B, Emsley, J, Critchley, D.R, Roberts, G.C, Barsukov, I.L. | Deposit date: | 2005-09-14 | Release date: | 2006-01-17 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structural and Dynamic Characterization of a Vinculin Binding Site in the Talin Rod Biochemistry, 45, 2006
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1U6H
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![BU of 1u6h by Molmil](/molmil-images/mine/1u6h) | Vinculin head (0-258) in complex with the talin vinculin binding site 2 (849-879) | Descriptor: | Talin, Vinculin | Authors: | Fillingham, I, Gingras, A.R, Papagrigoriou, E, Patel, B, Emsley, J, Roberts, G.C.K, Critchley, D.R, Barsukov, I.L. | Deposit date: | 2004-07-30 | Release date: | 2005-01-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | A vinculin binding domain from the talin rod unfolds to form a complex with the vinculin head. Structure, 13, 2005
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1ZW3
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![BU of 1zw3 by Molmil](/molmil-images/mine/1zw3) | Vinculin Head (0-258) in Complex with the Talin Rod residues 1630-1652 | Descriptor: | Talin 1, Vinculin | Authors: | Gingras, A.R, Ziegler, W.H, Barsukov, I.L, Roberts, G.C, Critchley, D.R, Emsley, J. | Deposit date: | 2005-06-03 | Release date: | 2005-09-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Mapping and consensus sequence identification for multiple vinculin binding sites within the talin rod J.Biol.Chem., 280, 2005
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1ZVZ
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![BU of 1zvz by Molmil](/molmil-images/mine/1zvz) | Vinculin Head (0-258) in Complex with the Talin Rod Residue 820-844 | Descriptor: | Talin 1, Vinculin | Authors: | Gingras, A.R, Ziegler, W.H, Barsukov, I.L, Roberts, G.C, Critchley, D.R, Emsley, J. | Deposit date: | 2005-06-03 | Release date: | 2005-09-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mapping and consensus sequence identification for multiple vinculin binding sites within the talin rod J.Biol.Chem., 280, 2005
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1ZW2
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![BU of 1zw2 by Molmil](/molmil-images/mine/1zw2) | Vinculin Head (0-258) in Complex with the Talin Rod residues 2345-2369 | Descriptor: | Vinculin, talin | Authors: | Gingras, A.R, Ziegler, W.H, Barsukov, I.L, Roberts, G.C, Critchley, D.R, Emsley, J. | Deposit date: | 2005-06-03 | Release date: | 2005-09-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mapping and consensus sequence identification for multiple vinculin binding sites within the talin rod J.Biol.Chem., 280, 2005
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1SAC
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![BU of 1sac by Molmil](/molmil-images/mine/1sac) | THE STRUCTURE OF PENTAMERIC HUMAN SERUM AMYLOID P COMPONENT | Descriptor: | ACETIC ACID, CALCIUM ION, SERUM AMYLOID P COMPONENT | Authors: | White, H.E, Emsley, J, O'Hara, B.P, Oliva, G, Srinivasan, N, Tickle, I.J, Blundell, T.L, Pepys, M.B, Wood, S.P. | Deposit date: | 1994-01-27 | Release date: | 1994-05-31 | Last modified: | 2019-08-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of pentameric human serum amyloid P component. Nature, 367, 1994
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