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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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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6QF7
| Crystal structures of the recombinant beta-Factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XII, ... | Authors: | Pathak, M, Mannal, R, Li, C, Bubacarr, G.K, Badraldin, K.H, Belviso, B.D, Camila, R.B, Dreveny, I, Fischer, P.M, Dekker, L.V, Oliva, M.L.V, Emsley, J. | Deposit date: | 2019-01-09 | Release date: | 2019-06-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Crystal structures of the recombinant beta-factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics. Acta Crystallogr D Struct Biol, 75, 2019
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6QIG
| Metalloproteinase | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kim, H.J, Emsley, J. | Deposit date: | 2019-01-18 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure and substrate-induced activation of ADAMTS13. Nat Commun, 10, 2019
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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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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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6SZW
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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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3REZ
| glycoprotein GPIb variant | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, Platelet glycoprotein Ib beta chain, ... | Authors: | McEwan, P.A, Yang, W, Carr, K.H, Mo, X, Zheng, X, Li, R, Emsley, J. | Deposit date: | 2011-04-05 | Release date: | 2012-02-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIb beta and a GPIb beta/GPIX chimera Blood, 118, 2011
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3RFE
| Crystal structure of glycoprotein GPIb ectodomain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Platelet glycoprotein Ib beta chain, ... | Authors: | McEwan, P.A, Yang, W, Carr, K.H, Mo, X, Zheng, X, Li, R, Emsley, J. | Deposit date: | 2011-04-06 | Release date: | 2011-12-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.245 Å) | Cite: | Quaternary organization of GPIb-IX complex and insights into Bernard-Soulier syndrome revealed by the structures of GPIbbeta and a GPIbbeta/GPIX chimer Blood, 118, 2011
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2I1U
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3T9L
| Structure of N-terminal DUSP-UBL domains of human USP15 | Descriptor: | SULFATE ION, Ubiquitin carboxyl-terminal hydrolase 15 | Authors: | Harper, S, Besong, T.M.D, Emsley, J, Scott, D.J, Dreveny, I. | Deposit date: | 2011-08-03 | Release date: | 2011-09-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of the USP15 N-Terminal Domains: A beta-Hairpin Mediates Close Association between the DUSP and UBL Domains Biochemistry, 50, 2011
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3NOF
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3O6T
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3P72
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3P46
| Integrin binding collagen peptide | Descriptor: | Synthetic collagen peptide | Authors: | McEwan, P.A, Emsley, J. | Deposit date: | 2010-10-06 | Release date: | 2011-01-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | End-stapled homo and hetero collagen triple helices: a click chemistry approach. Chem.Commun.(Camb.), 47, 2011
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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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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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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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