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1EMD
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BU of 1emd by Molmil
CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF ESCHERICHIA COLI MALATE DEHYDROGENASE, CITRATE AND NAD AT 1.9 ANGSTROMS RESOLUTION
分子名称: CITRIC ACID, MALATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Hall, M.D, Banaszak, L.J.
登録日1993-03-25
公開日1993-10-31
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of a ternary complex of Escherichia coli malate dehydrogenase citrate and NAD at 1.9 A resolution.
J.Mol.Biol., 232, 1993
2CMD
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BU of 2cmd by Molmil
THE CRYSTAL STRUCTURE OF E.COLI MALATE DEHYDROGENASE: A COMPLEX OF THE APOENZYME AND CITRATE AT 1.87 ANGSTROMS RESOLUTION
分子名称: CITRIC ACID, MALATE DEHYDROGENASE
著者Hall, M.D, Banaszak, L.J.
登録日1992-09-23
公開日1993-10-31
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Crystal structure of Escherichia coli malate dehydrogenase. A complex of the apoenzyme and citrate at 1.87 A resolution.
J.Mol.Biol., 226, 1992
7RCL
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BU of 7rcl by Molmil
Crystal Structure of ADP-bound Galactokinase
分子名称: ADENOSINE-5'-DIPHOSPHATE, Galactokinase, MAGNESIUM ION, ...
著者Whitby, F.G, Hall, M.D.
登録日2021-07-07
公開日2021-09-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
J.Med.Chem., 64, 2021
1QVX
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BU of 1qvx by Molmil
SOLUTION STRUCTURE OF THE FAT DOMAIN OF FOCAL ADHESION KINASE
分子名称: Focal adhesion kinase 1
著者Gao, G, Prutzman, K.C, King, M.L, DeRose, E.F, London, R.E, Schaller, M.D, Campbell, S.L.
登録日2003-08-29
公開日2004-03-02
最終更新日2024-05-08
実験手法SOLUTION NMR
主引用文献NMR Solution Structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase in Complex with a Paxillin LD Peptide: EVIDENCE FOR A TWO-SITE BINDING MODEL.
J.Biol.Chem., 279, 2004
2AEH
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Focal adhesion kinase 1
分子名称: Focal adhesion kinase 1
著者Ceccarelli, D.F, Song, H.K, Poy, F, Schaller, M.D, Eck, M.J.
登録日2005-07-22
公開日2005-10-18
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Crystal Structure of the FERM Domain of Focal Adhesion Kinase
J.Biol.Chem., 281, 2006
1PV3
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BU of 1pv3 by Molmil
NMR Solution Structure of the Avian FAT-domain of Focal Adhesion Kinase
分子名称: Focal adhesion kinase 1
著者Prutzman, K.C, Gao, G, King, M.L, Iyer, V.V, Mueller, G.A, Schaller, M.D, Campbell, S.L.
登録日2003-06-26
公開日2004-05-25
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献The Focal Adhesion Targeting Domain of Focal Adhesion Kinase Contains a Hinge Region that Modulates Tyrosine 926 Phosphorylation.
STRUCTURE, 12, 2004
2AL6
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BU of 2al6 by Molmil
FERM domain of Focal Adhesion Kinase
分子名称: Focal adhesion kinase 1
著者Ceccarelli, D.F, Song, H.K, Poy, F, Schaller, M.D, Eck, M.J.
登録日2005-08-04
公開日2005-10-18
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal Structure of the FERM Domain of Focal Adhesion Kinase
J.Biol.Chem., 281, 2006
2J0M
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BU of 2j0m by Molmil
Crystal structure a two-chain complex between the FERM and kinase domains of focal adhesion kinase.
分子名称: 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, FOCAL ADHESION KINASE 1
著者Lietha, D, Cai, X, Li, Y, Schaller, M.D, Eck, M.J.
登録日2006-08-03
公開日2007-07-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural Basis for the Autoinhibition of Focal Adhesion Kinase.
Cell(Cambridge,Mass.), 129, 2007
2J0K
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Crystal structure of a fragment of focal adhesion kinase containing the FERM and kinase domains.
分子名称: 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, FOCAL ADHESION KINASE 1
著者Lietha, D, Cai, X, Li, Y, Schaller, M.D, Eck, M.J.
登録日2006-08-03
公開日2007-07-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural Basis for the Autoinhibition of Focal Adhesion Kinase.
Cell(Cambridge,Mass.), 129, 2007
2J0J
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Crystal structure of a fragment of focal adhesion kinase containing the FERM and kinase domains.
分子名称: 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, FOCAL ADHESION KINASE 1
著者Lietha, D, Cai, X, Li, Y, Schaller, M.D, Eck, M.J.
登録日2006-08-03
公開日2007-06-26
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structural Basis for the Autoinhibition of Focal Adhesion Kinase
Cell(Cambridge,Mass.), 129, 2007
2J0L
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BU of 2j0l by Molmil
Crystal structure of a the active conformation of the kinase domain of focal adhesion kinase with a phosphorylated activation loop.
分子名称: FOCAL ADHESION KINASE 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Lietha, D, Cai, X, Li, Y, Schaller, M.D, Eck, M.J.
登録日2006-08-03
公開日2007-06-26
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Basis for the Autoinhibition of Focal Adhesion Kinase
Cell(Cambridge,Mass.), 129, 2007
6MAU
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BU of 6mau by Molmil
Crystal structure of human BRD4(1) in complex with CN210 (compound 19)
分子名称: 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol, Bromodomain-containing protein 4, GLYCEROL
著者Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K.
登録日2018-08-28
公開日2019-04-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.
Bioorg. Med. Chem. Lett., 29, 2019
6DQB
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BU of 6dqb by Molmil
LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-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 (1.791 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ6
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BU of 6dq6 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Linked KDM5A Jmj Domain, ...
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 (1.587 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQF
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LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N68 i.e. 2-(1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid, Linked KDM5A Jmj Domain, MANGANESE (II) ION
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 (1.688 Å)
主引用文献To be determined
To Be Published
6DQA
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BU of 6dqa by Molmil
Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid]
分子名称: 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 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 (1.888 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
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
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
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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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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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
6DQ4
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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
6DQ8
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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
5W8J
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Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29
分子名称: 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Lukacs, C.M, Moulin, A.
登録日2017-06-21
公開日2018-01-17
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017

 

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