5F62
| Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
|
|
5Z8I
| |
5Z8Q
| |
5F60
| Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
|
|
5F5Z
| Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
|
|
6BO7
| Crystal structure of Plasmodium vivax hypoxanthine guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine | Descriptor: | Hypoxanthine phosphoribosyltransferase, MAGNESIUM ION, [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid | Authors: | Guddat, L.W, Keough, D.T, Rejman, D. | Deposit date: | 2017-11-18 | Release date: | 2017-12-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.856 Å) | Cite: | Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics. ACS Chem. Biol., 13, 2018
|
|
4XHB
| |
4XJW
| |
4XJ9
| |
4XJZ
| |
4XOG
| |
4XIO
| |
4XJU
| Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 4-acetamido-2-fluoro-3-hydroxy-6-[1,2-dihydroxyethyl]-7,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid | Descriptor: | (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Brear, P. | Deposit date: | 2015-01-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB To be published
|
|
4XHX
| |
4XIK
| |
4XJA
| Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | Descriptor: | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid, (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Brear, P. | Deposit date: | 2015-01-08 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB To be published
|
|
4XIL
| |
4XMA
| |
4XMI
| |
7Y8L
| Structure of ScIRED-R2-V3 from Streptomyces clavuligerus in complex with 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole | Descriptor: | 5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T. | Deposit date: | 2022-06-24 | Release date: | 2023-06-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Engineered Imine Reductase for Larotrectinib Intermediate Manufacture Acs Catalysis, 12, 2022
|
|
7Y8N
| Structure of ScIRED-R3-V4 from Streptomyces clavuligerus in complex with 5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole | Descriptor: | 5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole, Beta-hydroxyacid dehydrogenase, 3-hydroxyisobutyrate dehydrogenase, ... | Authors: | Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T. | Deposit date: | 2022-06-24 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Engineered Imine Reductase for Larotrectinib Intermediate Manufacture Acs Catalysis, 12, 2022
|
|
6ZEC
| Crystal Structure of the Fab Fragment of a Glycosylated Lymphoma Antibody | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab fragment heavy chain, Fab fragment light chain, ... | Authors: | Allen, J.D, Watanabe, Y, Crispin, M, Bowden, T.A. | Deposit date: | 2020-06-16 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Insertion of atypical glycans into the tumor antigen-binding site identifies DLBCLs with distinct origin and behavior. Blood, 138, 2021
|
|
7B7R
| MEK1 in complex with compound 4 | Descriptor: | 2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Kack, H, Oster, L. | Deposit date: | 2020-12-11 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
|
|
7B3M
| MEK1 in complex with compound 6 | Descriptor: | 1~{H}-indol-2-yl(pyridin-3-yl)methanone, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Kack, H, Oster, L. | Deposit date: | 2020-12-01 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
|
|
7ZWQ
| Crystal structure of human BCL6 BTB domain in complex with compound 10 | Descriptor: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2022-05-19 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
|
|