8PKP
| Cryo-EM structure of the apo Anaphase-promoting complex/cyclosome (APC/C) at 3.2 Angstrom resolution | Descriptor: | Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | Authors: | Hoefler, A, Yu, J, Chang, L, Zhang, Z, Yang, J, Boland, A, Barford, D. | Deposit date: | 2023-06-27 | Release date: | 2023-07-19 | Last modified: | 2024-10-16 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | High-resolution structure of the Anaphase-promoting complex (APC/C) bound to co-activator Cdh1 To Be Published
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8PIQ
| Crystal Structure of BRD4-BD1 with BI894999 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | Authors: | Kessler, D. | Deposit date: | 2023-06-22 | Release date: | 2023-07-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.117 Å) | Cite: | Crystal Structure of BRD4-BD1 with BI894999 To Be Published
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7MOT
| Structure of HDAC2 in complex with an inhibitor (compound 9) | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOZ
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | Descriptor: | (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name), CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.543 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOS
| Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | Descriptor: | (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.704 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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7MOX
| Structure of HDAC2 in complex with an inhibitor (compound 14) | Descriptor: | (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2021-05-03 | Release date: | 2021-07-14 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 47, 2021
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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
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7MLR
| X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34) | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(3,5-dimethylphenoxy)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, 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 (1.2 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
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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
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8Q1S
| Pathogenic mutations of human phosphorylation sites affect protein-protein interactions | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, BROMIDE ION, ... | Authors: | Roske, Y, Daumke, O, Rrustemi, T, Selbach, M. | Deposit date: | 2023-08-01 | Release date: | 2024-02-21 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Pathogenic mutations of human phosphorylation sites affect protein-protein interactions. Nat Commun, 15, 2024
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7M5M
| PCNA bound to peptide mimetic | Descriptor: | N-BUTANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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7M98
| ATAD2 bromodomain complexed with histone H4K5ac (res 1-10) ligand | Descriptor: | ATPase family AAA domain-containing protein 2, Histone H4 | Authors: | Malone, K.L, Phillips, M, Nix, J.C, Glass, K.C. | Deposit date: | 2021-03-30 | Release date: | 2021-09-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Coordination of Di-Acetylated Histone Ligands by the ATAD2 Bromodomain. Int J Mol Sci, 22, 2021
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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
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8QAP
| Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 2 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine, Bromodomain-containing protein 4 | Authors: | Dalle Vedove, A, Cazzanelli, G, Lolli, G. | Deposit date: | 2023-08-23 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines To be published
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8QAL
| Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 83 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine, Bromodomain-containing protein 4 | Authors: | Dalle Vedove, A, Cazzanelli, G, Lolli, G. | Deposit date: | 2023-08-23 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines To be published
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8QAN
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8QAR
| Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 98 | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain-containing protein 4 | Authors: | Dalle Vedove, A, Cazzanelli, G, Lolli, G. | Deposit date: | 2023-08-23 | Release date: | 2024-09-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Dual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines To be published
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8OK0
| Crystal structure of human NQO1 in complex with the inhibitor PMSF | Descriptor: | ACETYL GROUP, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Martin-Garcia, J.M, Grieco, A, Ruiz-Fresneda, M.A. | Deposit date: | 2023-03-26 | Release date: | 2023-11-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural dynamics at the active site of the cancer-associated flavoenzyme NQO1 probed by chemical modification with PMSF. Febs Lett., 597, 2023
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8QVW
| Cryo-EM structure of the peptide binding domain of human SRP68/72 | Descriptor: | Signal recognition particle subunit SRP68, Signal recognition particle subunit SRP72 | Authors: | Zhong, Y, Feng, J, Koh, A.F, Kotecha, A, Greber, B.J, Ataide, S.F. | Deposit date: | 2023-10-18 | Release date: | 2024-02-07 | Last modified: | 2024-08-21 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Cryo-EM structure of SRP68/72 reveals an extended dimerization domain with RNA-binding activity. Nucleic Acids Res., 52, 2024
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8Q5H
| Human KMN network (outer kinetochore) | Descriptor: | Kinetochore protein Spc24, Kinetochore protein Spc25, Kinetochore scaffold 1, ... | Authors: | Raisch, T, Polley, S, Vetter, I, Musacchio, A, Raunser, S. | Deposit date: | 2023-08-09 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Structure of the human KMN complex and implications for regulation of its assembly. Nat.Struct.Mol.Biol., 31, 2024
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7KQ1
| PCNA bound to truncated peptide mimetic | Descriptor: | LYS-ARG-ARG-GLN-THR-SER-MET-THR-ASP-PHE-TYR-HIS-SER-LYS-ARG, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2020-11-13 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Unlocking the PIP-box: A peptide library reveals interactions that drive high-affinity binding to human PCNA. J.Biol.Chem., 296, 2021
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7KQ0
| PCNA bound to peptide mimetic | Descriptor: | LYS-ARG-ARG-GLN-THR-SER-MET-THR-ASP-TYR-TYR-HIS-SER-LYS-ARG, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2020-11-13 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Unlocking the PIP-box: A peptide library reveals interactions that drive high-affinity binding to human PCNA. J.Biol.Chem., 296, 2021
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8SB6
| Structure of human BRD2-BD1 bound to a histone H4 acetyl-methyllysine peptide | Descriptor: | Bromodomain containing 2, Histone H4 | Authors: | Connor, L.J, Ekundayo, B.E, Lu-Culligan, W.J, Simon, M.D, Bleichert, F. | Deposit date: | 2023-04-02 | Release date: | 2023-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Acetyl-methyllysine marks chromatin at active transcription start sites. Nature, 622, 2023
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7LBM
| Structure of the human Mediator-bound transcription pre-initiation complex | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | Authors: | Abdella, R, Talyzina, A, He, Y. | Deposit date: | 2021-01-08 | Release date: | 2021-03-24 | Last modified: | 2024-10-16 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | Structure of the human Mediator-bound transcription preinitiation complex. Science, 372, 2021
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8P1V
| Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | Deposit date: | 2023-05-12 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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