4CZD
 
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6FDX
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, FORMIC ACID, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1086
To be published
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6FEB
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-31 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1086
To be published
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6FDI
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-226 | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-24 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-226
To be published
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6FDW
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-356 | | Descriptor: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, GLYCEROL, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-356
To be published
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6FE3
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439 | | Descriptor: | 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-28 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1439
To be published
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6FDS
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-226 | | Descriptor: | 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione, GLYCEROL, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-26 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-226
To be published
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6FQ4
 | | Structure of Chlamydial virulence factor TarP and vinculin head domain | | Descriptor: | TarP-VBS1, Vinculin | | Authors: | Whitewood, A.J, Singh, A.K, Brown, D.G, Goult, B.T. | | Deposit date: | 2018-02-13 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Chlamydial virulence factor TarP mimics talin to disrupt the talin-vinculin complex.
FEBS Lett., 592, 2018
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6FTA
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-3098 | | Descriptor: | (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-02-20 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-3098
To be published
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6FE7
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-356 | | Descriptor: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-29 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-356
To be published
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6FET
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1439 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-01-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1439
To be published
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6GXQ
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335 | | Descriptor: | 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, GLYCEROL, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-06-27 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6FTM
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-048 | | Descriptor: | 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-02-22 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-048
To be published
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6FRD
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6FW3
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-03-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-007
To be published
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6FV9
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-007 | | Descriptor: | 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-03-01 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-007
To be published
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6FT0
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-425 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-02-20 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-425
To be published
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6FTW
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048 | | Descriptor: | 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-02-24 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors.
Bioorg.Med.Chem., 27, 2019
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3HDZ
 | | Identification, Synthesis, and SAR of Amino Substituted Pyrido[3,2b]pryaziones as Potent and Selective PDE5 Inhibitors | | Descriptor: | 5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Cubbage, J.W, Brown, D.G, Jacobsen, E.J, Walker, J.K, Hughes, R.O. | | Deposit date: | 2009-05-07 | | Release date: | 2009-07-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification, synthesis and SAR of amino substituted pyrido[3,2b]pyrazinones as potent and selective PDE5 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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2YJD
 | | Stapled peptide bound to Estrogen Receptor Beta | | Descriptor: | 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL, ESTROGEN RECEPTOR BETA, STAPLED PEPTIDE | | Authors: | Phillips, C, Roberts, L.R, Schade, M, Bent, A, Davies, N.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Irving, S.L. | | Deposit date: | 2011-05-19 | | Release date: | 2011-08-03 | | Last modified: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
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2YJA
 | | Stapled Peptides binding to Estrogen Receptor alpha. | | Descriptor: | ESTRADIOL, ESTROGEN RECEPTOR, STAPLED PEPTIDE | | Authors: | Phillips, C, Roberts, L.R, Schade, M, Bazin, R, Bent, A, Davies, N.L, Irving, S.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Scott, A, Xu, B. | | Deposit date: | 2011-05-19 | | Release date: | 2011-08-03 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
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5G5V
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038 | | Descriptor: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-06 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5G57
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001 | | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-05-22 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5G2B
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008 | | Descriptor: | CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | Deposit date: | 2016-04-07 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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6QGU
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 | | Descriptor: | 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2019-01-13 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361
To be published
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