3DYJ
 
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6P4E
 | | Leishmania mexicana CPB in complex with an aza-nitrile inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name), ... | | Authors: | Ribeiro, J.F.R, Li, C, De Vita, D, Emsley, J, Montanari, C.A. | | Deposit date: | 2019-05-27 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | High Resolution X-Ray Crystal Structures of LmCPB2.8 Co-Crystalized with Dipeptidyl Aza-nitrile Inhibitor and Structure Activity Relationships
To Be Published
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8Q5K
 | | PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Multiple virulence factor regulator MvfR | | Authors: | Markham-Lee, Z.J, Emsley, J. | | Deposit date: | 2023-08-09 | | Release date: | 2024-01-17 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
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8Q5L
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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
 | | 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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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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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
 | | 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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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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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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5EOK
 | | Human Plasma Coagulation Factor XI in complex with peptide P39 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XI, ... | | Authors: | Wong, S.S, Ostergaard, S, Hall, G, Li, C, Williams, P.M, Stennicke, H, Emsley, J. | | Deposit date: | 2015-11-10 | | Release date: | 2016-04-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A novel DFP tripeptide motif interacts with the coagulation factor XI apple 2 domain.
Blood, 127, 2016
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5EOD
 | | Human Plasma Coagulation FXI with peptide LP2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XI, LP2 | | Authors: | Wong, S.S, Ostergaard, S, Hall, G, Li, C, Williams, P.M, Stennicke, H, Emsley, J. | | Deposit date: | 2015-11-10 | | Release date: | 2016-04-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A novel DFP tripeptide motif interacts with the coagulation factor XI apple 2 domain.
Blood, 127, 2016
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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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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
 | | 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
 | | 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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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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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
 | | 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
 | | 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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7A6O
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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
 | | 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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6SZW
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