3RVH
 
 | | Crystal Structure of JMJD2A Complexed with Inhibitor | | Descriptor: | 8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid, GLYCEROL, Lysine-specific demethylase 4A, ... | | Authors: | King, O.N.F, Maloney, D.J, Tumber, A, Rai, G, Jadhav, A, Clifton, I.J, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2011-05-06 | | Release date: | 2012-05-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.251 Å) | | Cite: | Crystal Structure of JMJD2A Complexed with Inhibitor
To be Published
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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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3OD4
 | | Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor | | Descriptor: | 8-hydroxyquinoline-5-carboxylic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ... | | Authors: | King, O.N.F, Bashford-Rogers, R, Maloney, D.J, Jadhav, A, Heightman, T.D, Simeonov, A, Clifton, I.J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2010-08-10 | | Release date: | 2011-07-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor
To be Published
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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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6MVD
 | | Crystal structure of Lecithin:cholesterol acyltransferase (LCAT) in complex with isopropyl dodec-11-enylfluorophosphonate (IDFP) and a small molecule activator | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile, NICKEL (II) ION, ... | | Authors: | Manthei, K.A, Chang, L, Tesmer, J.J.G. | | Deposit date: | 2018-10-25 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular basis for activation of lecithin:cholesterol acyltransferase by a compound that increases HDL cholesterol.
Elife, 7, 2018
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4PE7
 | | Crystal Structure of Calcium-loaded S100B bound to SC1982 | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | | Deposit date: | 2014-04-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
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4PE1
 | | Crystal Structure of Calcium-loaded S100B bound to SC124 | | Descriptor: | CALCIUM ION, DIETHYLCARBAMODITHIOIC ACID, Protein S100-B | | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | | Deposit date: | 2014-04-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.576 Å) | | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
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4PE0
 | | Crystal Structure of Calcium-loaded S100B bound to SBi4434 | | Descriptor: | 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Pierce, P.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | | Deposit date: | 2014-04-22 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
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7LAF
 | | 15-lipoxygenase-2 loop mutant bound to imidazole-based inhibitor | | Descriptor: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole, MANGANESE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX15B | | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | | Deposit date: | 2021-01-06 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Kinetic and structural investigations of novel inhibitors of human epithelial 15-lipoxygenase-2.
Bioorg.Med.Chem., 46, 2021
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2GDZ
 | | Crystal structure of 15-hydroxyprostaglandin dehydrogenase type1, complexed with NAD+ | | Descriptor: | NAD+-dependent 15-hydroxyprostaglandin dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Pilka, E.S, Guo, K, Kavanagh, K, Von Delft, F, Arrowsmith, C, Weigelt, J, Edwards, A, Sundstrom, M, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-03-17 | | Release date: | 2006-04-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High-Affinity Inhibitors of Human NAD-Dependent 15-Hydroxyprostaglandin Dehydrogenase: Mechanisms of Inhibition and Structure-Activity Relationships.
Plos One, 5, 2010
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6DQ6
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6DQF
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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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6DQC
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6DQ7
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6DQD
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6DQ5
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6DQE
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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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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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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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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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