2NYP
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2NZF
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4CL9
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![BU of 4cl9 by Molmil](/molmil-images/mine/4cl9) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET295 | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | Authors: | Chung, C, Atkinson, S. | Deposit date: | 2014-01-13 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes. Medchemcomm, 5, 2014
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4CLB
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![BU of 4clb by Molmil](/molmil-images/mine/4clb) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH IBET-295 | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | Authors: | Chung, C, Atkinson, S. | Deposit date: | 2014-01-13 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes. Medchemcomm, 5, 2014
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3TFV
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![BU of 3tfv by Molmil](/molmil-images/mine/3tfv) | Crystal structure of dehydrosqualene synthase (crtm) from s. aureus complexed with bph-1154 | Descriptor: | 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid, Dehydrosqualene synthase, MAGNESIUM ION | Authors: | Lin, F.-Y, Zhang, Y, Liu, Y.-L, Oldfield, E. | Deposit date: | 2011-08-16 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics. Chemmedchem, 7, 2012
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3TFN
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4BW2
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![BU of 4bw2 by Molmil](/molmil-images/mine/4bw2) | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | Deposit date: | 2013-06-29 | Release date: | 2013-09-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors. Chemmedchem, 9, 2014
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3TFP
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![BU of 3tfp by Molmil](/molmil-images/mine/3tfp) | Crystal Structure of Dehydrosqualene Synthase (CrtM) from S. aureus Complexed with BPH-1162 | Descriptor: | 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid, Dehydrosqualene synthase, MAGNESIUM ION | Authors: | Lin, F.-Y, Liu, Y.-L, Zhang, Y, Oldfield, E. | Deposit date: | 2011-08-16 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dual dehydrosqualene/squalene synthase inhibitors: leads for innate immune system-based therapeutics. Chemmedchem, 7, 2012
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3U2C
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![BU of 3u2c by Molmil](/molmil-images/mine/3u2c) | Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Aldose reductase, CITRIC ACID, ... | Authors: | Steuber, H. | Deposit date: | 2011-10-03 | Release date: | 2011-11-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | An old NSAID revisited: crystal structure of aldose reductase in complex with sulindac at 1.0 A supports a novel mechanism for its anticancer and antiproliferative effects. Chemmedchem, 6, 2011
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3CBR
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![BU of 3cbr by Molmil](/molmil-images/mine/3cbr) | Crystal structure of human Transthyretin (TTR) at pH3.5 | Descriptor: | Transthyretin | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Snee, W.C, Kelly, J.W, C Sacchettini, J. | Deposit date: | 2008-02-22 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural insight into pH-induced conformational changes within the native human transthyretin tetramer. J.Mol.Biol., 382, 2008
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2QO8
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2QOA
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2YJC
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![BU of 2yjc by Molmil](/molmil-images/mine/2yjc) | CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2011-05-19 | Release date: | 2011-11-23 | Last modified: | 2011-11-30 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2YJ9
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![BU of 2yj9 by Molmil](/molmil-images/mine/2yj9) | CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2011-05-19 | Release date: | 2011-11-23 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2YJ2
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![BU of 2yj2 by Molmil](/molmil-images/mine/2yj2) | CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE, CATHEPSIN L1, GLYCEROL | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2011-05-18 | Release date: | 2011-11-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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6EOG
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![BU of 6eog by Molmil](/molmil-images/mine/6eog) | Human galectin-3c in complex with a galactose derivative | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, CHLORIDE ION, Galectin-3, ... | Authors: | Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T. | Deposit date: | 2017-10-09 | Release date: | 2018-08-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions. ChemMedChem, 13, 2018
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6EOL
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![BU of 6eol by Molmil](/molmil-images/mine/6eol) | Human galectin-3c in complex with a galactose derivative | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, THIOCYANATE ION | Authors: | Hakansson, M, Nilsson, U.J, Zetterberg, F, Logan, D.T. | Deposit date: | 2017-10-09 | Release date: | 2018-08-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-pi , and Halogen Bond Interactions. ChemMedChem, 13, 2018
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4MUK
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4MUE
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4MUF
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2YJ8
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![BU of 2yj8 by Molmil](/molmil-images/mine/2yj8) | CATHEPSIN L WITH A NITRILE INHIBITOR | Descriptor: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | Authors: | Banner, D.W, Benz, J.M, Haap, W. | Deposit date: | 2011-05-19 | Release date: | 2011-11-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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4MUN
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4MQ6
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5NTI
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4MUH
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![BU of 4muh by Molmil](/molmil-images/mine/4muh) | Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Pantothenate synthetase, ... | Authors: | Silvestre, H.L, Blundell, T.L. | Deposit date: | 2013-09-21 | Release date: | 2014-08-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis. Chemmedchem, 11, 2016
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