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PDB: 240 件
2IJY
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BU of 2ijy by Molmil
NMR structure ensemble for the reduced DsbA disulphide oxidoreductase from Vibrio Cholerae
分子名称: Thiol:disulfide interchange protein dsbA
著者Horne, J.H, Velkov, T, Scanlon, M.J.
登録日2006-10-02
公開日2007-07-17
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Probing the Flexibility of the DsbA Oxidoreductase from Vibrio cholerae-a (15)N - (1)H Heteronuclear NMR Relaxation Analysis of Oxidized and Reduced Forms of DsbA.
J.Mol.Biol., 371, 2007
1APF
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BU of 1apf by Molmil
ANTHOPLEURIN-B, NMR, 20 STRUCTURES
分子名称: ANTHOPLEURIN-B
著者Monks, S.A, Pallaghy, P.K, Scanlon, M.J, Norton, R.S.
登録日1995-05-30
公開日1996-07-11
最終更新日2017-11-29
実験手法SOLUTION NMR
主引用文献Solution structure of the cardiostimulant polypeptide anthopleurin-B and comparison with anthopleurin-A.
Structure, 3, 1995
6BQX
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BU of 6bqx by Molmil
Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine
分子名称: N-methyl-1-(4-phenoxyphenyl)methanamine, Thiol:disulfide interchange protein DsbA
著者Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J.
登録日2017-11-29
公開日2017-12-27
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (1.992 Å)
主引用文献Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
4Z0F
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BU of 4z0f by Molmil
Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038(6CW)] peptide
分子名称: Apical membrane antigen 1, Rhoptry neck protein 2
著者Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J.
登録日2015-03-26
公開日2016-08-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction.
J.Mol.Biol., 428, 2016
4Z09
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BU of 4z09 by Molmil
Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Thr2040Ala] peptide
分子名称: Apical membrane antigen 1, GLYCEROL, Rhoptry neck protein 2
著者Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J.
登録日2015-03-26
公開日2016-08-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction.
J.Mol.Biol., 428, 2016
4Z0D
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BU of 4z0d by Molmil
Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038Trp] peptide
分子名称: Apical membrane antigen 1, Rhoptry neck protein 2
著者Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J.
登録日2015-03-26
公開日2016-08-03
最終更新日2020-01-08
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction.
J.Mol.Biol., 428, 2016
4Z0E
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BU of 4z0e by Molmil
Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038TRN] peptide
分子名称: Apical membrane antigen 1, Rhoptry neck protein 2
著者Wang, G, McGowan, S, Norton, R.S, Scanlon, M.J.
登録日2015-03-26
公開日2016-08-03
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Activity Studies of beta-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction.
J.Mol.Biol., 428, 2016
4ZIJ
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Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid
分子名称: 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA
著者Vazirani, M, Ilyichova, O.V, Scanlon, M.J.
登録日2015-04-28
公開日2016-05-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
1AHL
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BU of 1ahl by Molmil
ANTHOPLEURIN-A,NMR, 20 STRUCTURES
分子名称: ANTHOPLEURIN-A
著者Pallaghy, P.K, Scanlon, M.J, Monks, S.A, Norton, R.S.
登録日1994-10-28
公開日1995-11-14
最終更新日2017-11-29
実験手法SOLUTION NMR
主引用文献Three-dimensional structure in solution of the polypeptide cardiac stimulant anthopleurin-A.
Biochemistry, 34, 1995
6BR4
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BU of 6br4 by Molmil
Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
著者Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J, Martin, J.L.
登録日2017-11-29
公開日2017-12-27
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
6VUB
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BU of 6vub by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)
分子名称: (4R)-1-methyl-4-phenylpyrrolidin-2-one, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-14
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUF
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BU of 6vuf by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide)
分子名称: 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-15
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUC
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BU of 6vuc by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)
分子名称: (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-14
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUJ
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BU of 6vuj by Molmil
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)
分子名称: 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
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-15
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
7LHP
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BU of 7lhp by Molmil
Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate
分子名称: (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA
著者Ilyichova, O.V, Scanlon, M.J.
登録日2021-01-26
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds.
Bioorg.Med.Chem., 45, 2021
2MBT
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BU of 2mbt by Molmil
NMR study of PaDsbA
分子名称: Thiol:disulfide interchange protein DsbA
著者Rimmer, K, Mohanty, B, Scanlon, M.J.
登録日2013-08-03
公開日2014-11-12
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
PLoS ONE, 12, 2017
2NDO
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BU of 2ndo by Molmil
Structure of EcDsbA-sulfonamide1 complex
分子名称: 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA
著者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.
登録日2016-08-22
公開日2017-02-08
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
2MBS
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BU of 2mbs by Molmil
NMR solution structure of oxidized KpDsbA
分子名称: Thiol:disulfide interchange protein
著者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.
登録日2013-08-03
公開日2013-12-11
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献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
2ZNM
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BU of 2znm by Molmil
Oxidoreductase NmDsbA3 from Neisseria meningitidis
分子名称: Thiol:disulfide interchange protein DsbA
著者Vivian, J.P, Scoullar, J, Robertson, A.L, Bottomley, S.P, Horne, J, Chin, Y, Velkov, T, Wielens, J, Thompson, P.E, Piek, S, Byres, E, Beddoe, T, Wilce, M.C.J, Kahler, C, Rossjohn, J, Scanlon, M.J.
登録日2008-04-30
公開日2008-08-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and Biochemical Characterization of the Oxidoreductase NmDsbA3 from Neisseria meningitidis
J.Biol.Chem., 283, 2008
3AKM
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BU of 3akm by Molmil
X-ray structure of iFABP from human and rat with bound fluorescent fatty acid analogue
分子名称: 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid, Fatty acid-binding protein, intestinal, ...
著者Wielens, J, Laguerre, A.J.K, Parker, M.W, Scanlon, M.J.
登録日2010-07-14
公開日2011-07-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structures of human and rat intestinal fatty acid binding proteins in complex with 11-(Dansylamino)undecanoic acid
To be Published
3AKN
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BU of 3akn by Molmil
X-ray structure of iFABP from human and rat with bound fluorescent fatty acid analogue
分子名称: 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid, Fatty acid-binding protein, intestinal
著者Wielens, J, Laguerre, A.J.K, Parker, M.W, Scanlon, M.J.
登録日2010-07-14
公開日2011-07-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structures of human and rat intestinal fatty acid binding protein in complex with 11-(Dansylamino)undecanoic acid
To be Published
3AO1
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BU of 3ao1 by Molmil
Fragment-based approach to the design of ligands targeting a novel site in HIV-1 integrase
分子名称: 1,3-benzodioxol-5-ol, CADMIUM ION, POL polyprotein, ...
著者Wielens, J, Parker, M.W, Chalmers, D.K, Scanlon, M.J.
登録日2010-09-17
公開日2011-03-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
3AO5
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BU of 3ao5 by Molmil
Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
分子名称: 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine, CADMIUM ION, CHLORIDE ION, ...
著者Wielens, J, Headey, S.J, Parker, M.W, Chalmers, D.K, Scanlon, M.J.
登録日2010-09-21
公開日2011-03-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
3AO2
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Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, ...
著者Wielens, J, Chalmers, D.K, Headey, S.J, Parker, M.W, Scanlon, M.J.
登録日2010-09-20
公開日2011-03-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
3A3T
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BU of 3a3t by Molmil
The oxidoreductase NmDsbA1 from N. meningitidis
分子名称: Thiol:disulfide interchange protein DsbA
著者Vivian, J.P, Scoullar, J, Bushell, S, Beddoe, T, Wilce, M.C.J, Byres, E, Boyle, T.P, Rimmer, K, Doak, B, Simpson, J.S, Graham, B, Heras, B, Kahler, C.M, Rossjohn, J, Scanlon, M.J.
登録日2009-06-19
公開日2009-10-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure and function of the oxidoreductase DsbA1 from Neisseria meningitidis
J.Mol.Biol., 394, 2009

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