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5HI3
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BU of 5hi3 by Molmil
Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists
分子名称: CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, Interleukin-17A, ...
著者Liu, S.
登録日2016-01-11
公開日2016-08-31
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
4QFG
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BU of 4qfg by Molmil
Structure of AMPK in complex with STAUROSPORINE inhibitor and in the absence of a synthetic activator
分子名称: 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-20
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.46 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFR
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BU of 4qfr by Molmil
Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor
分子名称: 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-21
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.34 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFS
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BU of 4qfs by Molmil
Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor
分子名称: 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ...
著者Calabrese, M.F, Kurumbail, R.G.
登録日2014-05-21
公開日2014-08-06
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.55 Å)
主引用文献Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
5HHX
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BU of 5hhx by Molmil
Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide
分子名称: CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, IL-17A peptide inhibitor, ...
著者Liu, S.
登録日2016-01-11
公開日2016-06-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide.
Sci Rep, 6, 2016
5HHV
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BU of 5hhv by Molmil
Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide
分子名称: CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, IL-17A peptide inhibitor, ...
著者Liu, S.
登録日2016-01-11
公開日2016-06-01
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide.
Sci Rep, 6, 2016
5V02
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BU of 5v02 by Molmil
A positive allosteric modulator binding pocket in SK2 ion channels is shared by Riluzole and CyPPA
分子名称: 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine, CALCIUM ION, Calmodulin-1, ...
著者Liu, S.
登録日2017-02-28
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献An Intracellular Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared by Multiple Chemotypes.
Structure, 26, 2018
5V03
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BU of 5v03 by Molmil
A positive allosteric modulator binding pocket in SK2 ion channels is shared by Riluzole and CyPPA
分子名称: CALCIUM ION, Calmodulin, N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine, ...
著者Liu, S.
登録日2017-02-28
公開日2018-03-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献An Intracellular Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared by Multiple Chemotypes.
Structure, 26, 2018
5WBP
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BU of 5wbp by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 3-(trifluoromethyl)quinoxalin-2(1H)-one, GLYCEROL, Ketohexokinase, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBM
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BU of 5wbm by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: Ketohexokinase, SULFATE ION, [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBR
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BU of 5wbr by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBQ
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BU of 5wbq by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, Ketohexokinase, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBO
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BU of 5wbo by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBZ
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BU of 5wbz by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ...
著者Pandit, J.
登録日2017-06-29
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
2MG9
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BU of 2mg9 by Molmil
Truncated EGF-A
分子名称: CALCIUM ION, Low-density lipoprotein receptor
著者Schroeder, C.I, Rosengren, K.
登録日2013-10-30
公開日2014-04-02
実験手法SOLUTION NMR
主引用文献Design and Synthesis of Truncated EGF-A Peptides that Restore LDL-R Recycling in the Presence of PCSK9 In Vitro.
Chem.Biol., 21, 2014
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