8WY3
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WY7
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WXY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WYG
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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6XES
 | | Tubulin-RB3_SLD in complex with compound 40a | | Descriptor: | DIMETHYL SULFOXIDE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-06-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
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6XER
 | | Tubulin-RB3_SLD in complex with colchicine | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-06-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
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6XET
 | | Tubulin-RB3_SLD in complex with compound 60c | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-06-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents.
J.Med.Chem., 64, 2021
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8ITU
 | | SARS-CoV-2 Omicron BA.1 Spike glycoprotein in complex with rabbit monoclonal antibody 1H1 IgG. | | Descriptor: | 1H1 heavy chain, 1H1 light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | | Deposit date: | 2023-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.68 Å) | | Cite: | Mechanism of a rabbit monoclonal antibody broadly neutralizing SARS-CoV-2 variants.
Commun Biol, 6, 2023
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6YQQ
 | | ForT-PRPP complex | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, CHLORIDE ION, ForT-PRPP complex, ... | | Authors: | Naismith, J.H, Gao, S. | | Deposit date: | 2020-04-18 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Uncovering the chemistry of C-C bond formation in C-nucleoside biosynthesis: crystal structure of a C-glycoside synthase/PRPP complex.
Chem.Commun.(Camb.), 56, 2020
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5D9Y
 | | Crystal structure of TET2-5fC complex | | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*TP*(5FC)P*GP*AP*AP*GP*CP*T)-3'), DNA (5'-D(*AP*GP*CP*TP*TP*CP*GP*AP*CP*AP*GP*T)-3'), FE (III) ION, ... | | Authors: | Hu, L, Cheng, J, Rao, Q, Li, Z, Li, J, Xu, Y. | | Deposit date: | 2015-08-19 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | Structural insight into substrate preference for TET-mediated oxidation.
Nature, 527, 2015
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5DEU
 | | Crystal structure of TET2-5hmC complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, DNA (5'-D(*AP*CP*CP*AP*CP*(5HC)P*GP*GP*TP*GP*GP*T)-3'), ... | | Authors: | Hu, L, Cheng, J, Rao, Q, Li, Z, Li, J, Xu, Y. | | Deposit date: | 2015-08-26 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structural insight into substrate preference for TET-mediated oxidation.
Nature, 527, 2015
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7BPU
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7R40
 | | Structure of the SARS-CoV-2 spike glycoprotein in complex with the 87G7 antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 87G7 heavy chain variable region, ... | | Authors: | Hurdiss, D.L. | | Deposit date: | 2022-02-08 | | Release date: | 2022-04-20 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | An ACE2-blocking antibody confers broad neutralization and protection against Omicron and other SARS-CoV-2 variants of concern.
Sci Immunol, 7, 2022
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6WJH
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8GRY
 | | Cryo-EM structure of SARS-CoV-2 Omicron BA.2 RBD in complex with rat ACE2 (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike protein S1, ... | | Authors: | Zhao, Z.N, Xie, Y.F, Chai, Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2022-09-03 | | Release date: | 2023-07-19 | | Last modified: | 2023-08-02 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
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8H06
 | | Cryo-EM structure of SARS-CoV-2 Omicron BA.4/5 RBD in complex with human ACE2 (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Z.N, Xie, Y.F, Qi, J.X, Gao, G.F. | | Deposit date: | 2022-09-28 | | Release date: | 2023-07-19 | | Last modified: | 2023-08-02 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
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8H5C
 | | Structure of SARS-CoV-2 Omicron BA.2.75 RBD in complex with human ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Z.N, Bai, B, Liu, K.F, Qi, J.X, Gao, G.F. | | Deposit date: | 2022-10-12 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
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3L15
 | | Human Tead2 transcriptional factor | | Descriptor: | GLYCEROL, Transcriptional enhancer factor TEF-4 | | Authors: | Tomchick, D.R, Luo, X, Tian, W. | | Deposit date: | 2009-12-10 | | Release date: | 2010-04-07 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and functional analysis of the YAP-binding domain of human TEAD2.
Proc.Natl.Acad.Sci.USA, 107, 2010
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7YQE
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5CQ2
 | | Crystal Structure of tandem WW domains of ITCH in complex with TXNIP peptide | | Descriptor: | E3 ubiquitin-protein ligase Itchy homolog, Thioredoxin-interacting protein, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural basis for the regulatory role of the PPxY motifs in the thioredoxin-interacting protein TXNIP.
Biochem.J., 473, 2016
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4NQJ
 | | Structure of coiled-coil domain | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, E3 ubiquitin-protein ligase TRIM69 | | Authors: | Yang, M, Li, Y. | | Deposit date: | 2013-11-25 | | Release date: | 2014-05-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.152 Å) | | Cite: | Structural insights into the TRIM family of ubiquitin E3 ligases.
Cell Res., 24, 2014
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5MX7
 | | 1a,20S-dihydroxyvitamin D3 VDR complex | | Descriptor: | 1a,20S-dihydroxyvitamin D3, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N, Belorusova, A.Y. | | Deposit date: | 2017-01-21 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 1 alpha,20S-Dihydroxyvitamin D3 Interacts with Vitamin D Receptor: Crystal Structure and Route of Chemical Synthesis.
Sci Rep, 7, 2017
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8BON
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4I41
 | | Crystal Structure of human Ser/Thr kinase Pim1 in complex with mitoxantrone | | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Wan, X, Xie, Y, Huang, N. | | Deposit date: | 2012-11-27 | | Release date: | 2013-12-11 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling.
J. Med. Chem., 56, 2013
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5MF1
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