6UVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvj by Molmil](/molmil-images/mine/6uvj) | |
6UWX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uwx by Molmil](/molmil-images/mine/6uwx) | |
6UVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uvm by Molmil](/molmil-images/mine/6uvm) | Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor | Descriptor: | 1,2-ETHANEDIOL, 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one, Bromodomain-containing protein 4 | Authors: | Johnson, J.A, Pomerantz, W.C.K. | Deposit date: | 2019-11-03 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains. Acs Med.Chem.Lett., 10, 2019
|
|
6WGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wgx by Molmil](/molmil-images/mine/6wgx) | Cocrystal of BRD4(D1) with a selective inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | Authors: | Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2020-04-06 | Release date: | 2020-10-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*. Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
7M16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7m16 by Molmil](/molmil-images/mine/7m16) | Triazole-based BET family bromodomain inhibitor bound to BRD4(D1) | Descriptor: | 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide, Bromodomain-containing protein 4 | Authors: | Johnson, J.A, Pomerantz, W. | Deposit date: | 2021-03-12 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Systematically Mitigating the p38alpha Activity of Triazole-based BET Inhibitors ACS Med. Chem. Lett., 10, 2019
|
|
7JT4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jt4 by Molmil](/molmil-images/mine/7jt4) | Crystal Structure of BPTF bromodomain labelled with 5-fluoro-tryptophan | Descriptor: | Nucleosome-remodeling factor subunit BPTF | Authors: | Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2020-08-17 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Selectivity, ligand deconstruction, and cellular activity analysis of a BPTF bromodomain inhibitor Org.Biomol.Chem., 17, 2019
|
|
7MLQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mlq by Molmil](/molmil-images/mine/7mlq) | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26) | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ... | Authors: | Cui, H, Johnson, J.A, Vail, N.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J.Med.Chem., 64, 2021
|
|
7MLS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mls by Molmil](/molmil-images/mine/7mls) | X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) | Descriptor: | 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ... | Authors: | Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J.Med.Chem., 64, 2021
|
|
7RXS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rxs by Molmil](/molmil-images/mine/7rxs) | Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | Descriptor: | 1,2-ETHANEDIOL, 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-23 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes. J.Med.Chem., 65, 2022
|
|
7RXT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rxt by Molmil](/molmil-images/mine/7rxt) | Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | Descriptor: | 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-23 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes. J.Med.Chem., 65, 2022
|
|
7RXR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rxr by Molmil](/molmil-images/mine/7rxr) | Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | Deposit date: | 2021-08-23 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes. J.Med.Chem., 65, 2022
|
|
7VJY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vjy by Molmil](/molmil-images/mine/7vjy) | |
8H3W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h3w by Molmil](/molmil-images/mine/8h3w) | |
7VJZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vjz by Molmil](/molmil-images/mine/7vjz) | Crystal Structure of SARS-CoV-2 Mpro at 1.90 A resolution-7 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Tokay, N. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk7 by Molmil](/molmil-images/mine/7vk7) | Crystal Structure of SARS-CoV-2 Mpro at 2.4 A resolution-11 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Dag, C. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VK0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk0 by Molmil](/molmil-images/mine/7vk0) | |
7VK2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk2 by Molmil](/molmil-images/mine/7vk2) | Crystal Structure of SARS-CoV-2 Mpro at 2.0 A resolution -9 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Gul, M. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VK8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk8 by Molmil](/molmil-images/mine/7vk8) | Crystal structure of SARS-CoV-2 Mpro at 2.4 A Resolution | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Usta, G. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VK1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk1 by Molmil](/molmil-images/mine/7vk1) | Crystal Structure of SARS-CoV-2 Mpro at 1.93 A resolution-5 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Ertem, B. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VK6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk6 by Molmil](/molmil-images/mine/7vk6) | |
7VK3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk3 by Molmil](/molmil-images/mine/7vk3) | Crystal Structure of SARS-CoV-2 Mpro at 2.10 A resolution-2 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Guven, O. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VJW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vjw by Molmil](/molmil-images/mine/7vjw) | Crystal Structure of SARS-CoV-2 Mpro at 2.20 A resolution-10 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Ayan, E. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VJX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vjx by Molmil](/molmil-images/mine/7vjx) | Crystal Structure of SARS-CoV-2 Mpro at 2.20 A resolution-12 | Descriptor: | 3C-like proteinase | Authors: | DeMirci, H, Usta, G. | Deposit date: | 2021-09-29 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography Crystals, 11, 2021
|
|
7VK5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk5 by Molmil](/molmil-images/mine/7vk5) | |
7VK4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vk4 by Molmil](/molmil-images/mine/7vk4) | |