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BU of 4u4h by Molmil

Crystal Structure of HSV-1 UL21 N-terminal Domain
分子名称:	Tegument protein UL21
著者	Metrick, C.M, Heldwein, E.E.
登録日	2014-07-23
公開日	2015-01-07
最終更新日	2023-12-27
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	The Unusual Fold of Herpes Simplex Virus 1 UL21, a Multifunctional Tegument Protein. J.Virol., 89, 2015

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BU of 5ed7 by Molmil

Crystal Structure of HSV-1 UL21 C-terminal Domain
分子名称:	CHLORIDE ION, Tegument protein UL21
著者	Metrick, C.M, Heldwein, E.E.
登録日	2015-10-20
公開日	2016-04-20
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (2.72 Å)
主引用文献	Novel Structure and Unexpected RNA-Binding Ability of the C-Terminal Domain of Herpes Simplex Virus 1 Tegument Protein UL21. J.Virol., 90, 2016

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BU of 6ohq by Molmil

Structure of compound 4 bound human Phospholipase D2 catalytic domain
分子名称:	4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide, Phospholipase D2, SULFATE ION
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2019-04-06
公開日	2020-02-19
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2.694 Å)
主引用文献	Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020

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BU of 6ohs by Molmil

Structure of compound 3 (ML299) bound human Phospholipase D2 catalytic domain
分子名称:	4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide, Phospholipase D2
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2019-04-06
公開日	2020-02-19
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (3.2 Å)
主引用文献	Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020

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BU of 6ohm by Molmil

Structure of tungstate bound human Phospholipase D2 catalytic domain
分子名称:	GLYCEROL, Phospholipase D2, SULFATE ION, ...
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2019-04-06
公開日	2020-02-19
最終更新日	2024-03-13
実験手法	X-RAY DIFFRACTION (1.895 Å)
主引用文献	Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020

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BU of 6ohr by Molmil

Structure of compound 5 bound human Phospholipase D1 catalytic domain
分子名称:	4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide, Phospholipase D1, chimeric constuct
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2019-04-06
公開日	2020-02-19
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (3.2 Å)
主引用文献	Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020

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BU of 6oho by Molmil

Structure of human Phospholipase D2 catalytic domain
分子名称:	2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, Phospholipase D2, ...
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2019-04-06
公開日	2020-02-19
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020

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BU of 6ohp by Molmil

Structure of compound 1 (halopemide) bound human Phospholipase D2 catalytic domain
分子名称:	GLYCEROL, N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide, Phospholipase D2, ...
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2019-04-06
公開日	2020-02-19
最終更新日	2023-11-15
実験手法	X-RAY DIFFRACTION (2.6 Å)
主引用文献	Human PLD structures enable drug design and characterization of isoenzyme selectivity. Nat.Chem.Biol., 16, 2020

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BU of 8flg by Molmil

Bruton's tyrosine kinase in complex with an orthosteric inhibitor
分子名称:	DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2022-12-21
公開日	2023-03-01
最終更新日	2024-05-22
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023

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BU of 8flh by Molmil

Bruton's tyrosine kinase in complex with an orthosteric inhibitor
分子名称:	2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2022-12-21
公開日	2023-03-01
最終更新日	2024-05-22
実験手法	X-RAY DIFFRACTION (1.55 Å)
主引用文献	Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023

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BU of 8flv by Molmil

Bruton's tyrosine kinase in complex with compound 34
分子名称:	2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者	Metrick, C.M, Marcotte, D.J.
登録日	2022-12-22
公開日	2023-04-05
最終更新日	2024-05-22
実験手法	X-RAY DIFFRACTION (1.3 Å)
主引用文献	Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023

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BU of 7svp by Molmil

Structure of compound 34 bound to human Phospholipase D2 catalytic domain
分子名称:	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one, Phospholipase D2
著者	Metrick, C.M, Chodaparambil, J.V.
登録日	2021-11-19
公開日	2023-01-25
最終更新日	2023-10-25
実験手法	X-RAY DIFFRACTION (2.9 Å)
主引用文献	Discovery of Phospholipase D Inhibitors with Improved Drug-like Properties and Central Nervous System Penetrance. Acs Med.Chem.Lett., 13, 2022

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BU of 7ltz by Molmil

Bruton's tyrosine kinase in complex with compound 51
分子名称:	1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ...
著者	Metrick, C.M, Marcotte, D.J.
登録日	2021-02-20
公開日	2022-01-12
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.53 Å)
主引用文献	Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 65, 2022

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BU of 7lty by Molmil

Bruton's tyrosine kinase in complex with compound 23
分子名称:	DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK, ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
著者	Metrick, C.M, Marcotte, D.J.
登録日	2021-02-20
公開日	2022-01-12
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.69 Å)
主引用文献	Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 65, 2022

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BU of 6w07 by Molmil

Bruton's tyrosine kinase in complex with compound 1
分子名称:	DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK, ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
著者	Metrick, C.M, Marcotte, D.J.
登録日	2020-02-29
公開日	2020-12-16
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.51 Å)
主引用文献	Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020

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BU of 6vxq by Molmil

Bruton's tyrosine kinase in complex with compound 5
分子名称:	DIMETHYL SULFOXIDE, N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2020-02-23
公開日	2020-12-16
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.4 Å)
主引用文献	Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020

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BU of 6w06 by Molmil

Bruton's tyrosine kinase in complex with compound 6
分子名称:	2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide, DIMETHYL SULFOXIDE, ...
著者	Metrick, C.M, Marcotte, D.J.
登録日	2020-02-29
公開日	2020-12-16
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (1.55 Å)
主引用文献	Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J.Med.Chem., 63, 2020

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BU of 7n4s by Molmil

Bruton's tyrosine kinase in complex with compound 65
分子名称:	(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2021-06-04
公開日	2022-05-18
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021

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BU of 7n4q by Molmil

Bruton's tyrosine kinase in complex with compound 45
分子名称:	(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2021-06-04
公開日	2022-05-18
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.5 Å)
主引用文献	Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021

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BU of 7n4r by Molmil

Bruton's tyrosine kinase in complex with compound 21
分子名称:	DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK
著者	Metrick, C.M, Marcotte, D.J.
登録日	2021-06-04
公開日	2022-05-18
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.62 Å)
主引用文献	Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021

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