3RVH
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![BU of 3rvh by Molmil](/molmil-images/mine/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
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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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3OD4
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![BU of 3od4 by Molmil](/molmil-images/mine/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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3IES
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![BU of 3ies by Molmil](/molmil-images/mine/3ies) | Firefly luciferase inhibitor complex | Descriptor: | 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine, Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J. | Deposit date: | 2009-07-23 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IER
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![BU of 3ier by Molmil](/molmil-images/mine/3ier) | Firefly luciferase apo structure (P41 form) with PEG 400 bound | Descriptor: | Luciferin 4-monooxygenase, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J. | Deposit date: | 2009-07-23 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA, 107, 2010
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3IEP
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![BU of 3iep by Molmil](/molmil-images/mine/3iep) | Firefly luciferase apo structure (P41 form) | Descriptor: | Luciferin 4-monooxygenase | Authors: | Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J. | Deposit date: | 2009-07-23 | Release date: | 2010-02-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124. Proc.Natl.Acad.Sci.USA, 107, 2010
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6DQD
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6DQE
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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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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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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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5W8K
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![BU of 5w8k by Molmil](/molmil-images/mine/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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4PE0
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![BU of 4pe0 by Molmil](/molmil-images/mine/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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4PDZ
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![BU of 4pdz by Molmil](/molmil-images/mine/4pdz) | Crystal Structure of Calcium-loaded S100B bound to SBi4172 | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, 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: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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4PE4
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![BU of 4pe4 by Molmil](/molmil-images/mine/4pe4) | Crystal Structure of Calcium-loaded S100B bound to SC1475 | Descriptor: | 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol, 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 (2.178 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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6E4A
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![BU of 6e4a by Molmil](/molmil-images/mine/6e4a) | Crystal structure of human BRD4(1) in complex with CN750 | Descriptor: | 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K. | Deposit date: | 2018-07-17 | Release date: | 2018-09-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery and lead identification of quinazoline-based BRD4 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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5W8I
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![BU of 5w8i by Molmil](/molmil-images/mine/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
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![BU of 5w8l by Molmil](/molmil-images/mine/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
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![BU of 5w8h by Molmil](/molmil-images/mine/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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2GDZ
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![BU of 2gdz by Molmil](/molmil-images/mine/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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4I2P
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![BU of 4i2p by Molmil](/molmil-images/mine/4i2p) | Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue | Descriptor: | (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile, Gag-Pol polyprotein | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | Deposit date: | 2012-11-22 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2964 Å) | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants. Retrovirology, 9, 2012
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4I2Q
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![BU of 4i2q by Molmil](/molmil-images/mine/4i2q) | Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue | Descriptor: | (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Gag-Pol polyprotein | Authors: | Patel, D, Bauman, J.D, Das, K, Arnold, E. | Deposit date: | 2012-11-22 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7004 Å) | Cite: | A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants. Retrovirology, 9, 2012
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6DQF
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6DQC
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![BU of 6dqc by Molmil](/molmil-images/mine/6dqc) | |