6DL2
| BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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3D4N
| Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor | Descriptor: | 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Liu, J, Sudom, A, Walker, N.P. | Deposit date: | 2008-05-14 | Release date: | 2008-07-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of Novel, Potent Benzamide Inhibitors of 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Exhibiting Oral Activity in an Enzyme Inhibition ex Vivo Model J.Med.Chem., 51, 2008
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3D3E
| Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Liu, J, Walker, N.P. | Deposit date: | 2008-05-09 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Novel, Potent Benzamide Inhibitors of 11beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Exhibiting Oral Activity in an Enzyme Inhibition ex Vivo Model J.Med.Chem., 51, 2008
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6F7C
| TUBULIN-Compound 12 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide, CALCIUM ION, ... | Authors: | Muehlethaler, T, Prota, A.E, Steinmetz, M.O. | Deposit date: | 2017-12-08 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Structural Basis of Colchicine-Site targeting Acylhydrazones active against Multidrug-Resistant Acute Lymphoblastic Leukemia. Iscience, 21, 2019
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3D5Q
| Crystal Structure of 11b-HSD1 in Complex with Triazole Inhibitor | Descriptor: | 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Liu, J, Sudom, A, Walker, N.P.C. | Deposit date: | 2008-05-16 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Distinctive molecular inhibition mechanisms for selective inhibitors of human 11beta-hydroxysteroid dehydrogenase type 1. Bioorg.Med.Chem., 16, 2008
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6S1K
| E. coli Core Signaling Unit, carrying QQQQ receptor mutation | Descriptor: | CheW, Chemotaxis protein CheA, Methyl-accepting chemotaxis protein I | Authors: | Cassidy, C.K. | Deposit date: | 2019-06-18 | Release date: | 2020-01-22 | Method: | ELECTRON MICROSCOPY (8.38 Å) | Cite: | Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations. Commun Biol, 3, 2020
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4XUX
| Structure of ampC bound to RPX-7009 at 1.75 A | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, Beta-lactamase, ... | Authors: | Clifton, M.C, Abendroth, J. | Deposit date: | 2015-01-26 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of a Cyclic Boronic Acid beta-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases. J.Med.Chem., 58, 2015
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4XUZ
| Structure of CTX-M-15 bound to RPX-7009 at 1.5 A | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | Authors: | Clifton, M.C, Gardberg, A. | Deposit date: | 2015-01-26 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of a Cyclic Boronic Acid beta-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases. J.Med.Chem., 58, 2015
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5S9R
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Descriptor: | 1,2-ETHANEDIOL, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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5S9O
| CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2 | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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5S9P
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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5S9Q
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-29 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design. J.Med.Chem., 64, 2021
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3OQ1
| Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor | Descriptor: | 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2010-09-02 | Release date: | 2011-07-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The synthesis and SAR of novel diarylsulfone 11beta-HSD1 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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1GCU
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3FCO
| Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2008-11-21 | Release date: | 2009-12-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11 beta-HSD1 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3QWX
| CED-2 1-174 | Descriptor: | Cell death abnormality protein 2, SULFATE ION | Authors: | Kang, Y, Sun, J, Liu, Y. | Deposit date: | 2011-02-28 | Release date: | 2011-06-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of the cell corpse engulfment protein CED-2 in Caenorhabditis elegans. Biochem.Biophys.Res.Commun., 410, 2011
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3FXP
| Thermolysin inhibition | Descriptor: | CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ... | Authors: | Englert, L, Heine, A, Klebe, G. | Deposit date: | 2009-01-21 | Release date: | 2010-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Thermolysin in complex with triazolic inhibitor To be Published
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3FRJ
| Crystal Structure of 11b-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Piperidyl Benzamide Inhibitor | Descriptor: | Corticosteroid 11-beta-Dehydrogenase, Isozyme 1, N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, ... | Authors: | Wang, Z, Sudom, A, Walker, N.P. | Deposit date: | 2009-01-08 | Release date: | 2009-06-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and optimization of piperidyl benzamide derivatives as a novel class of 11beta-HSD1 inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3FXS
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6DUM
| ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2018-06-21 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy. J.Med.Chem., 61, 2018
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3BBF
| Crystal structure of the NM23-H2 transcription factor complex with GDP | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Weichsel, A, Montfort, W.R. | Deposit date: | 2007-11-09 | Release date: | 2008-09-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | NM23-H2 may play an indirect role in transcriptional activation of c-myc gene expression but does not cleave the nuclease hypersensitive element III1. Mol.Cancer Ther., 8, 2009
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3BBB
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3BBC
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6ZTZ
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6ZTS
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