3L3V
| Structure of HIV-1 integrase core domain in complex with sucrose | Descriptor: | CADMIUM ION, POL polyprotein, SULFATE ION, ... | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | Deposit date: | 2009-12-18 | Release date: | 2010-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site Febs Lett., 584, 2010
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3L3U
| Crystal structure of the HIV-1 integrase core domain to 1.4A | Descriptor: | POL polyprotein, SULFATE ION | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | Deposit date: | 2009-12-17 | Release date: | 2010-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site. Febs Lett., 584, 2010
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1APF
| ANTHOPLEURIN-B, NMR, 20 STRUCTURES | Descriptor: | ANTHOPLEURIN-B | Authors: | Monks, S.A, Pallaghy, P.K, Scanlon, M.J, Norton, R.S. | Deposit date: | 1995-05-30 | Release date: | 1996-07-11 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Solution structure of the cardiostimulant polypeptide anthopleurin-B and comparison with anthopleurin-A. Structure, 3, 1995
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1HX2
| SOLUTION STRUCTURE OF BSTI, A TRYPSIN INHIBITOR FROM BOMBINA BOMBINA. | Descriptor: | BSTI | Authors: | Rosengren, K.J, Daly, N.L, Scanlon, M.J, Craik, D.J. | Deposit date: | 2001-01-11 | Release date: | 2001-01-24 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of BSTI: a new trypsin inhibitor from skin secretions of Bombina bombina. Biochemistry, 40, 2001
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1AHL
| ANTHOPLEURIN-A,NMR, 20 STRUCTURES | Descriptor: | ANTHOPLEURIN-A | Authors: | Pallaghy, P.K, Scanlon, M.J, Monks, S.A, Norton, R.S. | Deposit date: | 1994-10-28 | Release date: | 1995-11-14 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Three-dimensional structure in solution of the polypeptide cardiac stimulant anthopleurin-A. Biochemistry, 34, 1995
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7S1C
| Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1L
| Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.623 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1D
| Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) | Descriptor: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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7S1F
| Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) | Descriptor: | 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... | Authors: | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | Deposit date: | 2021-09-02 | Release date: | 2023-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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6BQX
| Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine | Descriptor: | N-methyl-1-(4-phenoxyphenyl)methanamine, Thiol:disulfide interchange protein DsbA | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J. | Deposit date: | 2017-11-29 | Release date: | 2017-12-27 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens. Antioxid. Redox Signal., 29, 2018
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6VUC
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6VUJ
| Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | Descriptor: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | Authors: | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | Deposit date: | 2020-02-15 | Release date: | 2020-02-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors. Eur.J.Med.Chem., 191, 2020
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6VUB
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6VUF
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2MBS
| NMR solution structure of oxidized KpDsbA | Descriptor: | Thiol:disulfide interchange protein | Authors: | Kurth, F, Rimmer, K, Premkumar, L, Mohanty, B, Duprez, W, Halili, M.A, Shouldice, S.R, Heras, B, Fairlie, D.P, Scanlon, M.J, Martin, J.L. | Deposit date: | 2013-08-03 | Release date: | 2013-12-11 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes. Plos One, 8, 2013
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2MBT
| NMR study of PaDsbA | Descriptor: | Thiol:disulfide interchange protein DsbA | Authors: | Rimmer, K, Mohanty, B, Scanlon, M.J. | Deposit date: | 2013-08-03 | Release date: | 2014-11-12 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1. PLoS ONE, 12, 2017
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2NDO
| Structure of EcDsbA-sulfonamide1 complex | Descriptor: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | Authors: | Williams, M.L, Doak, B.C, Vazirani, M, Ilyichova, O, Wang, G, Bermel, W, Simpson, J.S, Chalmers, D.K, King, G.F, Mobli, M, Scanlon, M.J. | Deposit date: | 2016-08-22 | Release date: | 2017-02-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
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6BR4
| Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J, Martin, J.L. | Deposit date: | 2017-11-29 | Release date: | 2017-12-27 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens. Antioxid. Redox Signal., 29, 2018
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4WF4
| Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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4WF5
| Crystal structure of E.Coli DsbA soaked with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ... | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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4WEY
| Crystal structure of E.Coli DsbA in complex with compound 17 | Descriptor: | 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-11 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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4Z0D
| Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038Trp] peptide | Descriptor: | Apical membrane antigen 1, Rhoptry neck protein 2 | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | Deposit date: | 2015-03-26 | Release date: | 2016-08-03 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction. J.Mol.Biol., 428, 2016
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4Z0E
| Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038TRN] peptide | Descriptor: | Apical membrane antigen 1, Rhoptry neck protein 2 | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | Deposit date: | 2015-03-26 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction. J.Mol.Biol., 428, 2016
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4Z0F
| Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038(6CW)] peptide | Descriptor: | Apical membrane antigen 1, Rhoptry neck protein 2 | Authors: | Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J. | Deposit date: | 2015-03-26 | Release date: | 2016-08-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction. J.Mol.Biol., 428, 2016
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4ZIJ
| Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | Authors: | Vazirani, M, Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2015-04-28 | Release date: | 2016-05-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
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