8PYV
 
 | | Structure of Human PS-1 GSH-analog complex, solved at wavelength 2.755 A | | Descriptor: | L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine, PALMITIC ACID, Prostaglandin E synthase | | Authors: | Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Wagner, A, Vogeley, L, Brown, D.G. | | Deposit date: | 2023-07-26 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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5L8Y
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937 | | Descriptor: | 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | Deposit date: | 2016-06-08 | | Release date: | 2018-03-14 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.14 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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5L8C
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039 | | Descriptor: | 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | Deposit date: | 2016-06-07 | | Release date: | 2018-03-14 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.01 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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5LAQ
 | | Crystal structure of human phosphodiesterase 4B 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, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-14 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 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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5LBO
 | | Crystal structure of human phosphodiesterase 4D2 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, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-16 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 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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5L9H
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340 | | Descriptor: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-10 | | Release date: | 2018-03-14 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (2.25 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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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: | 2019-02-06 | | 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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2VNT
 | | UROKINASE-TYPE PLASMINOGEN ACTIVATOR INHIBITOR COMPLEX WITH A 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE | | Descriptor: | 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Fish, P.V, Barber, C.G, Brown, D.G, Butt, R, Henry, B.T, Horne, V, Huggins, J.P, Mccleverty, D, Phillips, C, Webster, R, Dickinson, R.P, Collis, M.G, King, E, O'Gara, M, Mcintosh, F. | | Deposit date: | 2008-02-07 | | Release date: | 2008-02-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
J.Med.Chem., 50, 2007
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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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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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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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6HWO
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335 | | Descriptor: | 1,2-ETHANEDIOL, 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, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-10-12 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6IAG
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6IBF
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-417 | | Descriptor: | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-11-29 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-417
To be published
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7A28
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 | | Descriptor: | 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-08-16 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617
To be published
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7A2F
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656 | | Descriptor: | 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-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: | 2020-08-17 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656
To be published
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7A9V
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-635 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-02 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-635
To be published
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7AAG
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-04 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-617
To be published
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7ABD
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768 | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-768
To be published
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7ABE
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-769 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-769
To be published
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7AB9
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-656 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-656
To be published
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7A8Q
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654 | | Descriptor: | 1,2-ETHANEDIOL, 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-08-30 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-654
To be published
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7ABJ
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1361 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1361
To be published
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