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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2024-11-06
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
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
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
6DQ4
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BU of 6dq4 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1
分子名称: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
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 (1.392 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6Q2N
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BU of 6q2n by Molmil
Cryo-EM structure of RET/GFRa1/GDNF extracellular complex
分子名称: CALCIUM ION, GDNF family receptor alpha-1, Glial cell line-derived neurotrophic factor, ...
著者Li, J, Shang, G.J, Chen, Y.J, Brautigam, C.A, Liou, J, Zhang, X.W, Bai, X.C.
登録日2019-08-08
公開日2019-10-02
最終更新日2024-10-30
実験手法ELECTRON MICROSCOPY (4.4 Å)
主引用文献Cryo-EM analyses reveal the common mechanism and diversification in the activation of RET by different ligands.
Elife, 8, 2019
7RE9
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BU of 7re9 by Molmil
TCR mimic antibody (Fab fragment)
分子名称: DI(HYDROXYETHYL)ETHER, Fab heavy chain, Fab light chain
著者Dasgupta, M, Baker, B.M.
登録日2021-07-12
公開日2022-07-27
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
4Y3O
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BU of 4y3o by Molmil
Crystal structure of Ribosomal oxygenase NO66 in complex with substrate Rpl8 peptide and Ni(II) and cofactor N-oxalyglycine
分子名称: ACETATE ION, Bifunctional lysine-specific demethylase and histidyl-hydroxylase NO66, GLYCEROL, ...
著者Wang, C, Zhang, Q, Zang, J.
登録日2015-02-10
公開日2015-10-07
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of the JmjC domain-containing protein NO66 complexed with ribosomal protein Rpl8.
Acta Crystallogr.,Sect.D, 71, 2015
7RE7
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BU of 7re7 by Molmil
TCR mimic antibody (Fab fragment) in complex with AFP/HLA-A*02
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, FORMIC ACID, ...
著者Dasgupta, M, Baker, B.M.
登録日2021-07-12
公開日2022-07-27
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.547 Å)
主引用文献Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
7RE8
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BU of 7re8 by Molmil
Class I MHC (HLA-A*02) presenting alpha fetoprotein peptide (AFP)
分子名称: Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, MHC class I antigen, ...
著者Dasgupta, M, Baker, B.M.
登録日2021-07-12
公開日2022-07-27
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Validation and promise of a TCR mimic antibody for cancer immunotherapy of hepatocellular carcinoma.
Sci Rep, 12, 2022
5HGU
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BU of 5hgu by Molmil
Crystal structure of human transcription factor TEAD2 in complex with palmitate
分子名称: PALMITIC ACID, Transcriptional enhancer factor TEF-4
著者Luo, X, Xiao, H.
登録日2016-01-08
公開日2016-02-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.046 Å)
主引用文献Autopalmitoylation of TEAD proteins regulates transcriptional output of the Hippo pathway.
Nat.Chem.Biol., 12, 2016
6DQ8
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BU of 6dq8 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ...
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 (1.46 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ7
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BU of 6dq7 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Linked KDM5A Jmj Domain, ...
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 (1.852 Å)
主引用文献Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A
To Be Published
6DQC
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BU of 6dqc by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N50 i.e. 2-(4-((2-(dimethylamino)ethyl)(ethyl)carbamoyl)-5-(4-methoxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-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 (1.755 Å)
主引用文献To be determined
To Be Published
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
3LPC
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BU of 3lpc by Molmil
Crystal structure of a subtilisin-like protease
分子名称: ACETATE ION, AprB2, CALCIUM ION, ...
著者Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M.
登録日2010-02-05
公開日2010-12-08
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
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
3LPA
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BU of 3lpa by Molmil
Crystal structure of a subtilisin-like protease
分子名称: Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION
著者Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M.
登録日2010-02-05
公開日2010-12-08
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
3LPD
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BU of 3lpd by Molmil
Crystal structure of a subtilisin-like protease
分子名称: Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION
著者Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M.
登録日2010-02-05
公開日2010-12-08
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates
Plos Pathog., 6, 2010
6BGZ
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BU of 6bgz by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methyl-1H-imidazol-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N47)
分子名称: 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, 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 (1.688 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
6BH1
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BU of 6bh1 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR (S)-2-((2-chlorophenyl)(2-(piperidin-1-yl)ethoxy)methyl)-1l2-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N52)
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 (1.932 Å)
主引用文献Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
3MO2
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BU of 3mo2 by Molmil
human G9a-like (GLP, also known as EHMT1) in complex with inhibitor E67
分子名称: 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine, Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, ...
著者Chang, Y, Horton, J.R, Cheng, X.
登録日2010-04-22
公開日2010-06-30
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
J.Mol.Biol., 400, 2010
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
3MO5
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BU of 3mo5 by Molmil
Human G9a-like (GLP, also known as EHMT1) in complex with inhibitor E72
分子名称: 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine, Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, ...
著者Chang, Y, Horton, J.R, Cheng, X.
登録日2010-04-22
公開日2010-06-30
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
J.Mol.Biol., 400, 2010

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