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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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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6PVQ
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6PVN
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6PVL
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6PVM
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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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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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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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6PVO
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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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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: | 2024-05-08 | | 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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2DP4
 | | Crystal structure of the complex formed between proteinase K and a human lactoferrin fragment at 2.9 A resolution | | Descriptor: | 8-mer peptide from Lactotransferrin, Proteinase K | | Authors: | Singh, A.K, Singh, N, Sharma, S, Bhushan, A, Singh, T.P. | | Deposit date: | 2006-05-05 | | Release date: | 2006-05-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the complex formed between proteinase K and a human lactoferrin fragment at 2.9 A resolution
To be Published
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6PVP
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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: | 2024-05-08 | | 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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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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6QGP
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 | | Descriptor: | 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2019-01-12 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769
To be published
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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: | 2024-05-08 | | 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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2EFB
 | | Crystal structure of the complex of goat lactoperoxidase with phosphate at 2.94 A resolution | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Singh, A.K, Hariprasad, G, Prem Kumar, R, Singh, N, Bhushan, A, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-02-22 | | Release date: | 2007-03-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Crystal structure of the complex of goat lactoperoxidase with phosphate at 2.94 A resolution
To be Published
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2EHA
 | | Crystal structure of goat lactoperoxidase complexed with formate anion at 3.3 A resolution | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Singh, A.K, Ethayathulla, A.S, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-03-06 | | Release date: | 2007-04-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Crystal structure of goat lactoperoxidase complexed with formate anion at 3.3 A resolution
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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