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6DQ9
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BU of 6dq9 by Molmil
Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid]
分子名称: 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.748 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQD
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BU of 6dqd by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N53 i.e. 2-(5-([1,1'-biphenyl]-3-yl)-4-(1-(2-(piperidin-1-yl)ethoxy)ethyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.987 Å)
主引用文献To be determined
To Be Published
6DQ5
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BU of 6dq5 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 i.e. 3-((6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: Linked KDM5A Jmj Domain, MANGANESE (II) ION, N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQE
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BU of 6dqe by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N67 i.e. 2-(5-phenyl-4-(phenyl(2-(piperidin-1-yl)ethoxy)methyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献To be determined
To Be Published
5LU9
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BU of 5lu9 by Molmil
Crystal structure of YVAD-cmk bound human legumain (AEP) in complex with compound 11
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine, AC-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE, ...
著者Dall, E, Ye, K, Brandstetter, H.
登録日2016-09-08
公開日2017-03-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
5LUB
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BU of 5lub by Molmil
Crystal structure of human legumain (AEP) in complex with compound 11
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine, ...
著者Dall, E, Ye, K, Brandstetter, H.
登録日2016-09-08
公開日2017-03-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
5LU8
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BU of 5lu8 by Molmil
CRYSTAL STRUCTURE OF YVAD-CMK BOUND HUMAN LEGUMAIN (AEP) IN COMPLEX WITH COMPOUND 11B
分子名称: 2,4-di(morpholin-4-yl)aniline, 2-acetamido-2-deoxy-beta-D-glucopyranose, AC-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE, ...
著者Dall, E, Ye, K, Brandstetter, H.
登録日2016-09-08
公開日2017-03-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
5IVV
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BU of 5ivv by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N12 [3-((1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino)isonicotinic acid]
分子名称: 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.848 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVY
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BU of 5ivy by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N16 [3-(2-(4-chlorophenyl)acetamido)isonicotinic acid]
分子名称: 3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic acid, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVE
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BU of 5ive by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N8 ( 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile)
分子名称: 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-20
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.783 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVJ
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BU of 5ivj by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N11 [3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid]
分子名称: 3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.569 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IW0
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BU of 5iw0 by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N19 [2-(5-((4-chloro-2-methylbenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid]
分子名称: 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid, ...
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5LUA
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BU of 5lua by Molmil
Crystal structure of human legumain (AEP) in complex with compound 11b
分子名称: 2,4-di(morpholin-4-yl)aniline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Dall, E, Ye, K, Brandstetter, H.
登録日2016-09-08
公開日2017-03-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
6BH3
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BU of 6bh3 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-N-(1-(3-isopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl)cyclopropanecarboxamide (Compound N55)
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGY
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BU of 6bgy by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound 46)
分子名称: 1,2-ETHANEDIOL, 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGX
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BU of 6bgx by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)((4,4-difluorocyclohexyl)methoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N42)
分子名称: 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.882 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGW
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BU of 6bgw by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(4,4-difluoropiperidin-1-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid(Compound N41)
分子名称: 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.644 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH4
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BU of 6bh4 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48)
分子名称: 1,2-ETHANEDIOL, 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.047 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH0
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BU of 6bh0 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (R)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N51)
分子名称: 2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5A, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.985 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BGV
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BU of 6bgv by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N40)
分子名称: 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.592 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH5
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BU of 6bh5 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(3-(piperidin-1-yl)propoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N48)
分子名称: 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2017-10-29
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.651 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
8JIL
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BU of 8jil by Molmil
Cryo-EM structure of niacin bound ketone body receptor HCAR2-Gi signaling complex
分子名称: CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
著者Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H.
登録日2023-05-26
公開日2023-09-06
最終更新日2023-09-27
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
8JII
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BU of 8jii by Molmil
Cryo-EM structure of compound 9n and niacin bound ketone body receptor HCAR2-Gi signaling complex
分子名称: 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H.
登録日2023-05-26
公開日2023-09-06
最終更新日2023-09-27
実験手法ELECTRON MICROSCOPY (3.17 Å)
主引用文献Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
8JHY
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BU of 8jhy by Molmil
Cryo-EM structure of compound 9n bound ketone body receptor HCAR2-Gi signaling complex
分子名称: 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H.
登録日2023-05-25
公開日2023-09-06
最終更新日2023-09-27
実験手法ELECTRON MICROSCOPY (2.87 Å)
主引用文献Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
8JIM
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BU of 8jim by Molmil
Cryo-EM structure of MMF bound ketone body receptor HCAR2-Gi signaling complex
分子名称: (2Z)-4-methoxy-4-oxobut-2-enoic acid, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
著者Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H.
登録日2023-05-26
公開日2023-09-06
最終更新日2023-09-27
実験手法ELECTRON MICROSCOPY (2.98 Å)
主引用文献Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023

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