5F91
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![BU of 5f91 by Molmil](/molmil-images/mine/5f91) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide) | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | Deposit date: | 2015-12-09 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site. Proc.Natl.Acad.Sci.USA, 113, 2016
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5F92
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![BU of 5f92 by Molmil](/molmil-images/mine/5f92) | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | Deposit date: | 2015-12-09 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site. Proc.Natl.Acad.Sci.USA, 113, 2016
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3I06
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![BU of 3i06 by Molmil](/molmil-images/mine/3i06) | Crystal structure of cruzain covalently bound to a purine nitrile | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | Deposit date: | 2009-06-24 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. J.Med.Chem., 53, 2010
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6DQB
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![BU of 6dqb by Molmil](/molmil-images/mine/6dqb) | 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 | Descriptor: | 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, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.791 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ8
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![BU of 6dq8 by Molmil](/molmil-images/mine/6dq8) | 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 | Descriptor: | 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, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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3NJY
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![BU of 3njy by Molmil](/molmil-images/mine/3njy) | Crystal structure of JMJD2A complexed with 5-carboxy-8-hydroxyquinoline | Descriptor: | 8-hydroxyquinoline-5-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | King, O.N.F, Clifton, I.J, Wang, M, Maloney, D.J, Jadhav, A, Oppermann, U, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J. | Deposit date: | 2010-06-18 | Release date: | 2010-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Quantitative high-throughput screening identifies 8-hydroxyquinolines as cell-active histone demethylase inhibitors Plos One, 5, 2010
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6DQ6
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![BU of 6dq6 by Molmil](/molmil-images/mine/6dq6) | |
6DQA
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![BU of 6dqa by Molmil](/molmil-images/mine/6dqa) | 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] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ9
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![BU of 6dq9 by Molmil](/molmil-images/mine/6dq9) | 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] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.748 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ5
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![BU of 6dq5 by Molmil](/molmil-images/mine/6dq5) | |
6DQ4
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![BU of 6dq4 by Molmil](/molmil-images/mine/6dq4) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.392 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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5W8J
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![BU of 5w8j by Molmil](/molmil-images/mine/5w8j) | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 | Descriptor: | 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Lukacs, C.M, Moulin, A. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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3KKU
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![BU of 3kku by Molmil](/molmil-images/mine/3kku) | Cruzain in complex with a non-covalent ligand | Descriptor: | 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ... | Authors: | Ferreira, R.S, Eidam, O, Shoichet, B.K. | Deposit date: | 2009-11-06 | Release date: | 2010-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors. J.Med.Chem., 53, 2010
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6DQF
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![BU of 6dqf by Molmil](/molmil-images/mine/6dqf) | |
6DQC
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![BU of 6dqc by Molmil](/molmil-images/mine/6dqc) | |
6DQ7
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![BU of 6dq7 by Molmil](/molmil-images/mine/6dq7) | |
6DQD
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![BU of 6dqd by Molmil](/molmil-images/mine/6dqd) | |
6DQE
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![BU of 6dqe by Molmil](/molmil-images/mine/6dqe) | |
6BH3
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![BU of 6bh3 by Molmil](/molmil-images/mine/6bh3) | |
6BGX
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![BU of 6bgx by Molmil](/molmil-images/mine/6bgx) | 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) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BGY
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![BU of 6bgy by Molmil](/molmil-images/mine/6bgy) | 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) | Descriptor: | 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, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BH1
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![BU of 6bh1 by Molmil](/molmil-images/mine/6bh1) | 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) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.932 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BGV
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![BU of 6bgv by Molmil](/molmil-images/mine/6bgv) | 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) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.592 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BH5
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![BU of 6bh5 by Molmil](/molmil-images/mine/6bh5) | 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) | Descriptor: | 1,2-ETHANEDIOL, 2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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6BGW
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![BU of 6bgw by Molmil](/molmil-images/mine/6bgw) | 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) | Descriptor: | 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2017-10-29 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
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