6VUB
 
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6VUF
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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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6VUC
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2ZNM
 | | Oxidoreductase NmDsbA3 from Neisseria meningitidis | | Descriptor: | Thiol:disulfide interchange protein DsbA | | Authors: | 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. | | Deposit date: | 2008-04-30 | | Release date: | 2008-08-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Biochemical Characterization of the Oxidoreductase NmDsbA3 from Neisseria meningitidis
J.Biol.Chem., 283, 2008
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3DKS
 | | DsbA substrate complex | | Descriptor: | Thiol:disulfide interchange protein dsbA, siga peptide | | Authors: | Paxman, J.J, Borg, N.A, Horne, J, Rossjohn, J, Thompson, P.E, Piek, S, Kahler, C.M, Sakellaris, H, Scanlon, M.J. | | Deposit date: | 2008-06-25 | | Release date: | 2009-05-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structure of the bacterial oxidoreductase enzyme DsbA in complex with a peptide reveals a basis for substrate specificity in the catalytic cycle of DsbA enzymes
J.Biol.Chem., 284, 2009
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4Y1C
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4Y1D
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6PRT
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6PS9
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | Descriptor: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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6PSB
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | Descriptor: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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3SL4
 | | Crystal structure of the catalytic domain of PDE4D2 with compound 10D | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Feil, S.F. | | Deposit date: | 2011-06-24 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Bioorg.Med.Chem.Lett., 21, 2011
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3SL6
 | | Crystal structure of the catalytic domain of PDE4D2 with compound 12c | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Feil, S.F. | | Deposit date: | 2011-06-24 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Bioorg.Med.Chem.Lett., 21, 2011
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3SL5
 | | Crystal structure of the catalytic domain of PDE4D2 complexed with compound 10d | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Feil, S.F. | | Deposit date: | 2011-06-24 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Bioorg.Med.Chem.Lett., 21, 2011
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3SL8
 | | Crystal structure of the catalytic domain of PDE4D2 with compound 10o | | Descriptor: | 1,2-ETHANEDIOL, 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Feil, S.F. | | Deposit date: | 2011-06-24 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Bioorg.Med.Chem.Lett., 21, 2011
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3SL3
 | | Crystal structure of the apo form of the catalytic domain of PDE4D2 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Feil, S.F. | | Deposit date: | 2011-06-24 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Bioorg.Med.Chem.Lett., 21, 2011
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3WNF
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3WNH
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6DN7
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6DN6
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6DN5
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6DN8
 | | SPRY domain-containing SOCS box protein 2 complexed with (GZJ)VDINNN(CY3) Cyclic peptide inhibitor | | Descriptor: | (GZJ)VDINNN(CY3) Cyclic peptide inhibitor, ACETATE ION, SPRY domain-containing SOCS box protein 4, ... | | Authors: | Law, R.H.P, Caradoc-Davies, T.T, Norton, R.S. | | Deposit date: | 2018-06-06 | | Release date: | 2019-04-17 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Cyclic Peptide Inhibitor of the iNOS-SPSB Protein-Protein Interaction as a Potential Anti-Infective Agent.
ACS Chem. Biol., 13, 2018
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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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4Z09
 | | Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Thr2040Ala] peptide | | Descriptor: | Apical membrane antigen 1, GLYCEROL, 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 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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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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