7SFB
| |
7SFI
| SARS-CoV-2 Main Protease (Mpro) in Complex with ML104 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION, ... | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-03 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
|
|
3O6K
| Crystal structure of anti-Tat HIV Fab'11H6H1 | Descriptor: | 11H6H1 Fab' heavy chain, 11H6H1 Fab' light chain | Authors: | Serriere, J, Gouet, P, Guillon, C. | Deposit date: | 2010-07-29 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fab'-induced folding of antigenic N-terminal peptides from intrinsically disordered HIV-1 Tat revealed by X-ray crystallography. J.Mol.Biol., 405, 2011
|
|
3O6L
| |
3O6M
| Anti-Tat HIV 11H6H1 Fab' complexed with a 9-mer Tat peptide | Descriptor: | 11H6H1 Fab' heavy chain, 11H6H1 Fab' light chain, Protein Tat 9-mer peptide | Authors: | Serriere, J, Gouet, P, Guillon, C. | Deposit date: | 2010-07-29 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Fab'-induced folding of antigenic N-terminal peptides from intrinsically disordered HIV-1 Tat revealed by X-ray crystallography. J.Mol.Biol., 405, 2011
|
|
3KQA
| MurA dead-end complex with terreic acid | Descriptor: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione, CALCIUM ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Schonbrunn, E. | Deposit date: | 2009-11-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) . Biochemistry, 49, 2010
|
|
3KR6
| MurA dead-end complex with fosfomycin | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | Authors: | Schonbrunn, E. | Deposit date: | 2009-11-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) . Biochemistry, 49, 2010
|
|
3KQJ
| MurA binary complex with UDP-N-acetylglucosamine | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Schonbrunn, E. | Deposit date: | 2009-11-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Natural Product Antibiotic Terreic Acid is a Mechanism-Based Inhibitor of the Bacterial Enzyme MurA in vitro but not in vivo. To be Published
|
|
4YLK
| Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s | Descriptor: | 1,2-ETHANEDIOL, 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
|
|
4YLJ
| Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j | Descriptor: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Chaikuad, A, Falke, H, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
|
|
4YLL
| Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t | Descriptor: | 1,2-ETHANEDIOL, 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-03-05 | Release date: | 2015-03-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem., 58, 2015
|
|
6JMP
| |
7Z8O
| Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | Descriptor: | 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | Deposit date: | 2022-03-18 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
|
|
8AAA
| Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Spike protein S1, Stapled peptide | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | Deposit date: | 2022-06-30 | Release date: | 2023-06-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2. Nat Commun, 14, 2023
|
|
4EYC
| Crystal structure of the cathelin-like domain of human cathelicidin LL-37 (hCLD) | Descriptor: | Cathelicidin antimicrobial peptide | Authors: | Pazgier, M, Pozharski, E, Toth, E, Lu, W. | Deposit date: | 2012-05-01 | Release date: | 2013-02-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Functional Analysis of the Pro-Domain of Human Cathelicidin, LL-37. Biochemistry, 52, 2013
|
|
5V67
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-16 | Release date: | 2018-03-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
5VBR
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib | Descriptor: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, CHLORIDE ION, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
5VBQ
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain testis-specific protein, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
5VBP
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
7BJY
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280 | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Isoform 2 of Bromodomain testis-specific protein | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-14 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
5VBO
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
|
|
6SWG
| |
7L6D
| Crystal structure of the second bromodomain (BD2) of human BRD2 bound to bromosporine | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, Bromosporine, ... | Authors: | Karim, M.R, Bikowitz, M.J, Chan, A, Schonbrunn, E. | Deposit date: | 2020-12-23 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
7L73
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to ERK5-IN-1 | Descriptor: | 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain testis-specific protein | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2020-12-25 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|
7LEJ
| Crystal structure of the second bromodomain (BD2) of human BRDT bound to Volasertib | Descriptor: | Bromodomain testis-specific protein, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-14 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
|
|