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PDB: 246 件
6IAG
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BU of 6iag by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-637
分子名称: 1,2-ETHANEDIOL, 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Singh, A.K, Brown, D.G.
登録日2018-11-26
公開日2019-12-18
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献hPDE4D2 structure with inhibitor NPD-637
To be published
6IBF
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BU of 6ibf by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-417
分子名称: (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, ...
著者Singh, A.K, Brown, D.G.
登録日2018-11-29
公開日2019-12-18
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献hPDE4D2 structure with inhibitor NPD-417
To be published
3ZPF
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BU of 3zpf by Molmil
Structure of the carboxy-terminal domain of the turkey type 3 siadenovirus fibre
分子名称: FIBER, PHOSPHATE ION
著者Singh, A.K, van Raaij, M.J.
登録日2013-02-27
公開日2014-03-12
最終更新日2018-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and Sialyllactose Binding of the Carboxy-Terminal Head Domain of the Fibre from a Siadenovirus, Turkey Adenovirus 3.
PLoS ONE, 10, 2015
3ZPE
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BU of 3zpe by Molmil
Structure of the carboxy-terminal domain of the turkey type 3 siadenovirus fibre
分子名称: FIBER, PHOSPHATE ION
著者Singh, A.K, van Raaij, M.J.
登録日2013-02-27
公開日2014-03-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and Sialyllactose Binding of the Carboxy-Terminal Head Domain of the Fibre from a Siadenovirus, Turkey Adenovirus 3.
PLoS ONE, 10, 2015
2E9E
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BU of 2e9e by Molmil
Crystal structure of the complex of goat lactoperoxidase with Nitrate at 3.25 A resolution
分子名称: 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Singh, A.K, Prem kumar, R, Singh, N, Sharma, S, Singh, S.B, Bhushan, A, Kaur, P, Singh, T.P.
登録日2007-01-25
公開日2007-02-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Crystal structure of the complex of goat lactoperoxidase with Nitrate at 3.25 A resolution
To be Published
2DUJ
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BU of 2duj by Molmil
Crystal structure of the complex formed between proteinase K and a synthetic peptide Leu-Leu-Phe-Asn-Asp at 1.67 A resolution
分子名称: CALCIUM ION, LLFND, NITRATE ION, ...
著者Singh, A.K, Singh, N, Somvanshi, R.K, Gupta, D, Sharma, S, Singh, T.P.
登録日2006-07-23
公開日2006-08-08
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Crystal structure of the complex of proteinase K with a specific lactoferrin peptide Val-Leu-Leu-His at 1.93 A resolution
To be Published
2DQK
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BU of 2dqk by Molmil
Crystal structure of the complex of proteinase K with a specific lactoferrin peptide Val-Leu-Leu-His at 1.93 A resolution
分子名称: CALCIUM ION, NITRATE ION, Proteinase K, ...
著者Singh, A.K, Singh, N, Sharma, S, Dey, S, Bhushan, A, Singh, T.P.
登録日2006-05-29
公開日2006-06-20
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Crystal structure of the complex of proteinase K with a specific lactoferrin peptide Val-Leu-Leu-His at 1.93 resolution
To be Published
2EFB
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BU of 2efb by Molmil
Crystal structure of the complex of goat lactoperoxidase with phosphate at 2.94 A resolution
分子名称: 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Singh, A.K, Hariprasad, G, Prem Kumar, R, Singh, N, Bhushan, A, Sharma, S, Kaur, P, Singh, T.P.
登録日2007-02-22
公開日2007-03-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.94 Å)
主引用文献Crystal structure of the complex of goat lactoperoxidase with phosphate at 2.94 A resolution
To be Published
2EHA
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BU of 2eha by Molmil
Crystal structure of goat lactoperoxidase complexed with formate anion at 3.3 A resolution
分子名称: 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Singh, A.K, Ethayathulla, A.S, Singh, N, Sharma, S, Kaur, P, Singh, T.P.
登録日2007-03-06
公開日2007-04-24
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Crystal structure of goat lactoperoxidase complexed with formate anion at 3.3 A resolution
to be published
2DP4
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BU of 2dp4 by Molmil
Crystal structure of the complex formed between proteinase K and a human lactoferrin fragment at 2.9 A resolution
分子名称: 8-mer peptide from Lactotransferrin, Proteinase K
著者Singh, A.K, Singh, N, Sharma, S, Bhushan, A, Singh, T.P.
登録日2006-05-05
公開日2006-05-16
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal structure of the complex formed between proteinase K and a human lactoferrin fragment at 2.9 A resolution
To be Published
2QPK
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BU of 2qpk by Molmil
Crystal structure of the complex of bovine lactoperoxidase with salicylhydroxamic acid at 2.34 A resolution
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ...
著者Singh, A.K, Singh, N, Sharma, S, Kaur, P, Singh, T.P.
登録日2007-07-24
公開日2007-08-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Structure of bovine lactoperoxidase with a partially linked heme moiety at 1.98 angstrom resolution.
Biochim.Biophys.Acta, 1865, 2017
7P15
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BU of 7p15 by Molmil
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment F04 at the transient P-pocket
分子名称: (1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide, DNA (37-MER), Reverse transcriptase/ribonuclease H
著者Singh, A.K, Das, K.
登録日2021-07-01
公開日2021-12-08
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.58 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
7OZW
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BU of 7ozw by Molmil
Cryo-EM structure of HIV-1 reverse transcriptase with a DNA aptamer in complex with fragment 166 at the transient P-pocket
分子名称: (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide, DNA (37-MER), Reverse transcriptase/ribonuclease H
著者Singh, A.K, Das, K.
登録日2021-06-28
公開日2021-12-08
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.38 Å)
主引用文献Sliding of HIV-1 reverse transcriptase over DNA creates a transient P pocket - targeting P-pocket by fragment screening.
Nat Commun, 12, 2021
4G1P
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BU of 4g1p by Molmil
Structural and Mechanistic Basis of Substrate Recognition by Novel Di-peptidase Dug1p From Saccharomyces cerevisiae
分子名称: CYSTEINE, Cys-Gly metallodipeptidase DUG1, GLYCINE, ...
著者Singh, A.K, Singh, M, Pandya, V.K, Singh, V, Mittal, M, Kumaran, S.
登録日2012-07-11
公開日2013-07-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.547 Å)
主引用文献Structural and Mechanistic Basis of Substrate Recognition by Novel Di-peptidase Dug1p From Saccromyces cerevesiae
To be published
5L8Y
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BU of 5l8y by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937
分子名称: 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, ...
著者Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
登録日2016-06-08
公開日2018-03-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献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
5L9H
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BU of 5l9h by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340
分子名称: 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, ...
著者Singh, A.K, Brown, D.G.
登録日2016-06-10
公開日2018-03-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献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
5L8C
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BU of 5l8c by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039
分子名称: 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, ...
著者Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
登録日2016-06-07
公開日2018-03-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献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
5LAQ
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BU of 5laq by Molmil
Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001
分子名称: (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, ...
著者Singh, A.K, Brown, D.G.
登録日2016-06-14
公開日2018-03-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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
5LBO
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BU of 5lbo by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001
分子名称: (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, ...
著者Singh, A.K, Brown, D.G.
登録日2016-06-16
公開日2018-03-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献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
5NBH
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BU of 5nbh by Molmil
Structure of the distal domain of mouse adenovirus 2 fibre, P212121 native
分子名称: Fiber, GLYCEROL
著者Singh, A.K, van Raaij, M.J.
登録日2017-03-01
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure and N-acetylglucosamine binding of the distal domain of mouse adenovirus 2 fibre.
J. Gen. Virol., 99, 2018
5NC1
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BU of 5nc1 by Molmil
Structure of the distal domain of mouse adenovirus 2 fibre bound to N-acetyl-glucosamine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Fiber, GLYCEROL, ...
著者Singh, A.K, van Raaij, M.J.
登録日2017-03-03
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure and N-acetylglucosamine binding of the distal domain of mouse adenovirus 2 fibre.
J. Gen. Virol., 99, 2018
5G2B
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BU of 5g2b by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008
分子名称: CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ...
著者Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
登録日2016-04-07
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献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
5DBE
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BU of 5dbe by Molmil
Crystal structure of O-acetylserine sulfhydrylase from Haemophilus influenzae in complex with pre-reactive O-acetyl serine, alpha-aminoacrylate reaction intermediate and peptide inhibitor at the resolution of 2.25A
分子名称: 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, C-terminal peptide from Serine acetyltransferase, Cysteine synthase, ...
著者Singh, A.K, Kaushik, A, Ekka, M.K, Kumaran, S.
登録日2015-08-21
公開日2015-09-09
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Crystal Structure Of O-Acetylserine Sulfhydrylase From Haemophilus Influenzae In Complex With Pre-Reactive O-Acetyl Serine, Alpha-Aminoacrylate Reactionintermediate And Peptide Inhibitor At The Resolution Of 2.25A
To Be Published
5G5V
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BU of 5g5v by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038
分子名称: (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ...
著者Singh, A.K, Brown, D.G.
登録日2016-06-06
公開日2018-03-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
5G57
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BU of 5g57 by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001
分子名称: (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, ...
著者Singh, A.K, Brown, D.G.
登録日2016-05-22
公開日2017-11-29
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献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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件を2024-08-21に公開中

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