5Z8F
 
 | | Solution structure for the unique dimeric 4:2 complex of a platinum(II)-based tripod bound to a hybrid-1 human telomeric G-quadruplex | | Descriptor: | 4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]-N,N-bis[4-[1-(2,5,8-triazonia-1$l^4-platinabicyclo[3.3.0]octan-1-yl)pyridin-1-ium-4-yl]phenyl]aniline, G-quadruplex DNA (26-MER) | | Authors: | Liu, W.T, Zhong, Y.F, Liu, L.Y, Zeng, W.J, Wang, F.Y, Yang, D.Z, Mao, Z.W. | | Deposit date: | 2018-01-31 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structures of multiple G-quadruplex complexes induced by a platinum(II)-based tripod reveal dynamic binding
Nat Commun, 9, 2018
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5OEP
 | | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481 | | Descriptor: | Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | | Deposit date: | 2017-07-09 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
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8HHT
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide | | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2022-11-17 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
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8HHU
 | | Crystal structure of the SARS-CoV-2 main protease in complex with SY110 | | Descriptor: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide, 3C-like proteinase nsp5 | | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2022-11-17 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.258 Å) | | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
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5KU3
 | | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | | Authors: | Murray, J.M, Huang, W. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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5KTX
 | | CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ... | | Authors: | Murray, J.M, Noland, C. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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6NM3
 | | NMR structure of WW295 | | Descriptor: | WW295 peptide | | Authors: | Wang, G, Zarena, D. | | Deposit date: | 2019-01-10 | | Release date: | 2020-07-15 | | Last modified: | 2020-09-09 | | Method: | SOLUTION NMR | | Cite: | Two distinct amphipathic peptide antibiotics with systemic efficacy.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6NM2
 | | NMR Structure of WW291 | | Descriptor: | WW291 peptide | | Authors: | Wang, G, Zarena, D. | | Deposit date: | 2019-01-10 | | Release date: | 2020-07-15 | | Last modified: | 2020-09-09 | | Method: | SOLUTION NMR | | Cite: | The pi Configuration of the WWW Motif of a Short Trp-Rich Peptide Is Critical for Targeting Bacterial Membranes, Disrupting Preformed Biofilms, and Killing Methicillin-Resistant Staphylococcus aureus.
Biochemistry, 56, 2017
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7A9J
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7A9I
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6AK4
 | | Crystal structure of human FTO in complex with small-molecule inhibitors | | Descriptor: | (~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | | Deposit date: | 2018-08-30 | | Release date: | 2019-07-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Sci Transl Med, 11, 2019
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6J8L
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8HKC
 | | Cryo-EM structure of E. coli RNAP sigma32 complex | | Descriptor: | DNA (54-MER), DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Wu, S, Ma, L.X. | | Deposit date: | 2022-11-25 | | Release date: | 2023-05-31 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | Structural Insight into the Mechanism of sigma 32-Mediated Transcription Initiation of Bacterial RNA Polymerase.
Biomolecules, 13, 2023
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7VNQ
 | | Structure of human KCNQ4-ML213 complex in nanodisc | | Descriptor: | (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid, Calmodulin-3, POTASSIUM ION, ... | | Authors: | Xu, F, Zheng, Y. | | Deposit date: | 2021-10-11 | | Release date: | 2021-12-01 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Structural insights into the lipid and ligand regulation of a human neuronal KCNQ channel.
Neuron, 110, 2022
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7VNR
 | | Structure of human KCNQ4-ML213 complex in digitonin | | Descriptor: | (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid, Calmodulin-3, POTASSIUM ION, ... | | Authors: | Xu, F, Zheng, Y. | | Deposit date: | 2021-10-11 | | Release date: | 2021-12-01 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural insights into the lipid and ligand regulation of a human neuronal KCNQ channel.
Neuron, 110, 2022
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7VNP
 | | Structure of human KCNQ4-ML213 complex with PIP2 | | Descriptor: | (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid, Calmodulin-3, POTASSIUM ION, ... | | Authors: | Xu, F, Zheng, Y. | | Deposit date: | 2021-10-11 | | Release date: | 2021-12-01 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Structural insights into the lipid and ligand regulation of a human neuronal KCNQ channel.
Neuron, 110, 2022
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5I96
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with AG-221 (Enasidenib) Inhibitor. | | Descriptor: | 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol, ACETATE ION, CALCIUM ION, ... | | Authors: | Wei, W, Zhang, B, Jin, L, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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5I95
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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6J6M
 | | Co-crystal structure of BTK kinase domain with Zanubrutinib | | Descriptor: | (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK | | Authors: | Zhou, X, Hong, Y. | | Deposit date: | 2019-01-15 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
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4L44
 | | Crystal structures of human p70S6K1-T389A (form II) | | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein, SULFATE ION, ... | | Authors: | Wang, J, Zhong, C, Ding, J. | | Deposit date: | 2013-06-07 | | Release date: | 2013-07-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Biochem.J., 454, 2013
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4L46
 | | Crystal structures of human p70S6K1-WT | | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein, SULFATE ION, ... | | Authors: | Wang, J, Zhong, C, Ding, J. | | Deposit date: | 2013-06-07 | | Release date: | 2013-07-24 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Biochem.J., 454, 2013
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4L42
 | | Crystal structures of human p70S6K1-PIF | | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein, SULFATE ION, ... | | Authors: | Wang, J, Zhong, C, Ding, J. | | Deposit date: | 2013-06-07 | | Release date: | 2013-07-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Biochem.J., 454, 2013
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4L43
 | | Crystal structures of human p70S6K1-T389A (form I) | | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein | | Authors: | Wang, J, Zhong, C, Ding, J. | | Deposit date: | 2013-06-07 | | Release date: | 2013-07-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Biochem.J., 454, 2013
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4L3J
 | | Crystal structures of human p70S6K1 kinase domain | | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein, ZINC ION | | Authors: | Wang, J, Zhong, C, Ding, J. | | Deposit date: | 2013-06-06 | | Release date: | 2013-07-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Biochem.J., 454, 2013
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4L3L
 | | Crystal structures of human p70S6K1 kinase domain (Zinc anomalous) | | Descriptor: | 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(trifluoromethyl)-1H-benzimidazole, RPS6KB1 protein, ZINC ION | | Authors: | Wang, J, Zhong, C, Ding, J. | | Deposit date: | 2013-06-06 | | Release date: | 2013-07-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of S6K1 provide insights into the regulation mechanism of S6K1 by the hydrophobic motif
Biochem.J., 454, 2013
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