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
 | | 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
 | | 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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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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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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6DQC
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6DQ7
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6DQD
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6DQE
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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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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
 | | 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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6DQ6
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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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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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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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5W8K
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Lukacs, C.M, Dranow, D.M. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 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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5W8I
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 23 and Zinc | | Descriptor: | 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, CITRIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Lukacs, C.M, Abendroth, J. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 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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5W8L
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 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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5W8H
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | | Descriptor: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Lukacs, C.M, Dranow, D.M. | | Deposit date: | 2017-06-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 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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6BH3
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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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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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