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BU of 7kxo by Molmil

BTK1 SOAKED WITH COMPOUND 24
分子名称:	3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK
著者	Viacava Follis, A.
登録日	2020-12-04
公開日	2021-05-19
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.94 Å)
主引用文献	Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021

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BU of 7kxp by Molmil

BTK1 SOAKED WITH COMPOUND 25
分子名称:	3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
著者	Viacava Follis, A.
登録日	2020-12-04
公開日	2021-05-19
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.83 Å)
主引用文献	Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021

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BU of 7kxn by Molmil

BTK1 SOAKED WITH COMPOUND 26
分子名称:	3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK
著者	Viacava Follis, A.
登録日	2020-12-04
公開日	2021-05-19
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.34 Å)
主引用文献	Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021

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BU of 7kxq by Molmil

BTK1 SOAKED WITH COMPOUND 30
分子名称:	3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK
著者	Viacava Follis, A.
登録日	2020-12-04
公開日	2021-05-19
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.38 Å)
主引用文献	Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021

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BU of 6bf2 by Molmil

Solution structure of a Bcl-xL S62E mutant
分子名称:	Bcl-2-like protein 1
著者	Viacava Follis, A, Phillips, A, Kriwacki, R.W.
登録日	2017-10-25
公開日	2017-11-08
最終更新日	2024-05-15
実験手法	SOLUTION NMR
主引用文献	Regulation of apoptosis by an intrinsically disordered region of Bcl-xL. Nat. Chem. Biol., 14, 2018

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BU of 2m03 by Molmil

Solution structure of BCL-xL determined with selective isotope labelling of I,L,V sidechains
分子名称:	Bcl-2-like protein 1
著者	Viacava Follis, A, Royappa, G, Kriwacki, R.W.
登録日	2012-10-19
公開日	2013-01-30
最終更新日	2024-05-15
実験手法	SOLUTION NMR
主引用文献	PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosis. Nat.Chem.Biol., 9, 2013

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BU of 2m04 by Molmil

Solution structure of BCL-xL in complex with PUMA BH3 peptide
分子名称:	Bcl-2-binding component 3, Bcl-2-like protein 1
著者	Viacava Follis, A, Royappa, G, Kriwacki, R.W.
登録日	2012-10-19
公開日	2013-01-30
最終更新日	2024-05-01
実験手法	SOLUTION NMR
主引用文献	PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosis. Nat.Chem.Biol., 9, 2013

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BU of 2mej by Molmil

Solution Structure of the Complex Between BCL-xL and the p53 Core Domain determined with PRE restraints
分子名称:	Bcl-2-like protein 1, Cellular tumor antigen p53, ZINC ION
著者	Viacava Follis, A, Grace, C.R, Kriwacki, R.W.
登録日	2013-09-25
公開日	2014-04-30
最終更新日	2024-05-15
実験手法	SOLUTION NMR
主引用文献	The DNA-binding domain mediates both nuclear and cytosolic functions of p53. Nat.Struct.Mol.Biol., 21, 2014

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BU of 2me8 by Molmil

Solution Structure of BCL-xL in its p53-bound conformation determined with selective isotope labelling of I,L,V sidechains
分子名称:	Bcl-2-like protein 1
著者	Viacava Follis, A, Grace, C.R, Kriwacki, R.W.
登録日	2013-09-25
公開日	2014-04-30
最終更新日	2024-05-15
実験手法	SOLUTION NMR
主引用文献	The DNA-binding domain mediates both nuclear and cytosolic functions of p53. Nat.Struct.Mol.Biol., 21, 2014

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BU of 2me9 by Molmil

Solution structure of BCL-xL containing the alpha1-alpha2 disordered loop determined with selective isotope labelling of I,L,V sidechains
分子名称:	Bcl-2-like protein 1
著者	Viacava Follis, A, Grace, C.R, Kriwacki, R.W.
登録日	2013-09-25
公開日	2014-04-30
最終更新日	2024-05-15
実験手法	SOLUTION NMR
主引用文献	The DNA-binding domain mediates both nuclear and cytosolic functions of p53. Nat.Struct.Mol.Biol., 21, 2014

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BU of 6n9p by Molmil

Discovery of affinity-based probes for Btk occupancy assay
分子名称:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide, Tyrosine-protein kinase BTK
著者	Mochalkin, I.
登録日	2018-12-03
公開日	2019-02-06
実験手法	X-RAY DIFFRACTION (2.23 Å)
主引用文献	Discovery of Affinity-Based Probes for Btk Occupancy Assays. ChemMedChem, 14, 2019

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BU of 7kxl by Molmil

BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED
分子名称:	3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
著者	Gardberg, A.
登録日	2020-12-04
公開日	2021-05-19
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.84 Å)
主引用文献	Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021

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BU of 7kxm by Molmil

BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED
分子名称:	4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK
著者	Gardberg, A.
登録日	2020-12-04
公開日	2021-05-19
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (1.33 Å)
主引用文献	Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021

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BU of 4nl1 by Molmil

Crystal structure of B. anthracis DHPS with compound 11: (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
分子名称:	(E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine, Dihydropteroate Synthase, SULFATE ION
著者	Hammoudeh, D.I, White, S.W.
登録日	2013-11-13
公開日	2014-05-14
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase. Acs Chem.Biol., 9, 2014

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BU of 4nir by Molmil

Crystal structure of B. anthracis DHPS with compound 6: 3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
分子名称:	3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol, Dihydropteroate Synthase, SULFATE ION
著者	Hammoudeh, D.I, White, S.W.
登録日	2013-11-06
公開日	2014-05-14
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.772 Å)
主引用文献	Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase. Acs Chem.Biol., 9, 2014

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BU of 4nhv by Molmil

Crystal structure of B. anthracis DHPS with interfacial compound 4: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine
分子名称:	5-(trifluoromethyl)-1,2-benzoxazol-3-amine, Dihydropteroate synthase, SULFATE ION
著者	Hammoudeh, D.I, White, S.W.
登録日	2013-11-05
公開日	2014-05-14
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.992 Å)
主引用文献	Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase. Acs Chem.Biol., 9, 2014

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BU of 4nil by Molmil

Crystal structure of B. anthracis DHPS with compound 5: 4-[(trifluoromethyl)sulfanyl]benzamide
分子名称:	4-[(trifluoromethyl)sulfanyl]benzamide, Dihydropteroate Synthase, SULFATE ION
著者	Hammoudeh, D.I, White, S.W.
登録日	2013-11-06
公開日	2014-05-14
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.18 Å)
主引用文献	Identification and characterization of an allosteric inhibitory site on dihydropteroate synthase. Acs Chem.Biol., 9, 2014

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件を2024-07-24に公開中

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