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PDB: 26 件
1ZLA
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BU of 1zla by Molmil
X-ray Structure of a Kaposi's sarcoma herpesvirus LANA peptide bound to the nucleosomal core
分子名称: Histone H4, Palindromic 146bp Human alpha-Satellite DNA fragment, Xenopus laevis-like histone H2A, ...
著者Chodaparambil, J.V, Barbera, A.J, Kaye, K.M, Luger, K.
登録日2005-05-05
公開日2006-02-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献The nucleosomal surface as a docking station for Kaposi's sarcoma herpesvirus LANA.
Science, 311, 2006
4OM2
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BU of 4om2 by Molmil
Crystal structure of TLE1 N-terminal Q-domain residues 1-156
分子名称: Transducin-like enhancer protein 1
著者Chodaparambil, J.V, Weis, W.I.
登録日2014-01-25
公開日2014-04-09
最終更新日2014-04-16
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献Molecular functions of the TLE tetramerization domain in Wnt target gene repression.
Embo J., 33, 2014
4OM3
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BU of 4om3 by Molmil
Crystal structure of human TLE1 Q-domain residues 20-156
分子名称: GLYCEROL, Transducin-like enhancer protein 1
著者Chodaparambil, J.V, Weis, W.I.
登録日2014-01-25
公開日2014-04-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.855 Å)
主引用文献Molecular functions of the TLE tetramerization domain in Wnt target gene repression.
Embo J., 33, 2014
6VRF
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BU of 6vrf by Molmil
ADP bound TTBK2 kinase domain
分子名称: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ...
著者Chodaparambil, J.V, Marcotte, D.J.
登録日2020-02-07
公開日2020-06-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms.
Cell Mol Neurobiol, 41, 2021
7MFH
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BU of 7mfh by Molmil
Crystal structure of BIO-32546 bound mouse Autotaxin
分子名称: (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Chodaparambil, J.V.
登録日2021-04-09
公開日2022-04-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546.
Acs Med.Chem.Lett., 12, 2021
7MU7
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BU of 7mu7 by Molmil
Ask1 bound to compound 3
分子名称: 1,2-ETHANEDIOL, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, ...
著者Chodaparambil, J.V, Marcotte, D.J.
登録日2021-05-14
公開日2022-05-18
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.298 Å)
主引用文献Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo
To Be Published
7SXJ
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BU of 7sxj by Molmil
BIO-2895 (BRD0705) bound GSK3beta-axin complex
分子名称: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXG
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BU of 7sxg by Molmil
BIO-8546 bound GSK3alpha-axin complex
分子名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXF
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BU of 7sxf by Molmil
BIO-2895 (BRD0705) bound GSK3alpha-axin complex
分子名称: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ...
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7SXH
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BU of 7sxh by Molmil
BIO-8546 bound GSK3beta-axin complex
分子名称: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide
著者Chodaparambil, J.V.
登録日2021-11-23
公開日2023-06-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
7MU6
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BU of 7mu6 by Molmil
Ask1 bound to compound 28
分子名称: 2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 5
著者Chodaparambil, J.V, Marcotte, D.J.
登録日2021-05-14
公開日2024-07-17
実験手法X-RAY DIFFRACTION (2.165 Å)
主引用文献Discovery of Potent, Selective, and Brain-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation In Vivo.
J.Med.Chem., 64, 2021
6VRE
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BU of 6vre by Molmil
Structure of ASK1 bound to BIO-1772961
分子名称: 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5
著者Chodaparambil, J.V, Marcotte, D.J.
登録日2020-02-07
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors.
Acs Med.Chem.Lett., 11, 2020
6BFI
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BU of 6bfi by Molmil
Vinculin homolog in a sponge (phylum Porifera) reveals vertebrate-like cell adhesions involved in early multicellular evolution
分子名称: VIN1
著者Weis, W.I, Chodaparambil, J.V.
登録日2017-10-26
公開日2018-06-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Analysis of a vinculin homolog in a sponge (phylum Porifera) reveals that vertebrate-like cell adhesions emerged early in animal evolution.
J. Biol. Chem., 293, 2018
6U0K
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BU of 6u0k by Molmil
TTBK2 kinase domain in complex with Compound 1
分子名称: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, GLYCEROL, PHOSPHATE ION, ...
著者Marcotte, D.J, Chodaparambil, J.V.
登録日2019-08-14
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.744 Å)
主引用文献The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor
Acta Crystallogr.,Sect.F, 76, 2020
6OHS
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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
6OHM
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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
6OHO
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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
6OHP
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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
6OHQ
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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
6OHR
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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
7SVP
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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
8UCB
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BU of 8ucb by Molmil
IRAK4 in complex with compound 8
分子名称: 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Metrick, C.M, Chodaparambil, J.V.
登録日2023-09-26
公開日2024-06-26
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
8TX0
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BU of 8tx0 by Molmil
IRAK4 in complex with compound
分子名称: 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, SODIUM ION, ...
著者Metrick, C.M, Chodaparambil, J.V.
登録日2023-08-21
公開日2024-06-26
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of BIO-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor for the Treatment of Neuroinflammation.
J.Med.Chem., 67, 2024
8UCC
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BU of 8ucc by Molmil
IRAK4 in complex with compound 20
分子名称: (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4
著者Metrick, C.M, Chodaparambil, J.V.
登録日2023-09-26
公開日2024-06-26
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
8TVN
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BU of 8tvn by Molmil
IRAK4 in complex with compound 23
分子名称: Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
著者Metrick, C.M, Chodaparambil, J.V.
登録日2023-08-18
公開日2024-06-26
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors.
Acs Med.Chem.Lett., 15, 2024

 

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