7YI3
 
 | | Cryo-EM structure of Rpd3S in close-state Rpd3S-NCP complex | | Descriptor: | Chromatin modification-related protein EAF3, Histone deacetylase RPD3, Transcriptional regulatory protein RCO1, ... | | Authors: | Li, H.T, Yan, C.Y, Guan, H.P, Wang, P. | | Deposit date: | 2022-07-14 | | Release date: | 2023-06-14 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Diverse modes of H3K36me3-guided nucleosomal deacetylation by Rpd3S.
Nature, 620, 2023
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7YI2
 | | Cryo-EM structure of Rpd3S in loose-state Rpd3S-NCP complex | | Descriptor: | Chromatin modification-related protein EAF3, Histone deacetylase RPD3, Transcriptional regulatory protein RCO1, ... | | Authors: | Li, H.T, Yan, C.Y, Guan, H.P, Wang, P. | | Deposit date: | 2022-07-14 | | Release date: | 2023-06-14 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Diverse modes of H3K36me3-guided nucleosomal deacetylation by Rpd3S.
Nature, 620, 2023
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7YI1
 | | Cryo-EM structure of Eaf3 CHD bound to H3K36me3 nucleosome | | Descriptor: | Chromatin modification-related protein EAF3, Histone H2A, Histone H2B 1.1, ... | | Authors: | Li, H.T, Yan, C.Y, Guan, H.P, Wang, P. | | Deposit date: | 2022-07-14 | | Release date: | 2023-06-14 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Diverse modes of H3K36me3-guided nucleosomal deacetylation by Rpd3S.
Nature, 620, 2023
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7YI0
 | | Cryo-EM structure of Rpd3S complex | | Descriptor: | Chromatin modification-related protein EAF3, Histone deacetylase RPD3, Transcriptional regulatory protein RCO1, ... | | Authors: | Li, H.T, Yan, C.Y, Guan, H.P, Wang, P. | | Deposit date: | 2022-07-14 | | Release date: | 2023-06-14 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Diverse modes of H3K36me3-guided nucleosomal deacetylation by Rpd3S.
Nature, 620, 2023
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7YI5
 | | Cryo-EM structure of Rpd3S complex bound to H3K36me3 nucleosome in loose state | | Descriptor: | Chromatin modification-related protein EAF3, Histone H2A, Histone H2B 1.1, ... | | Authors: | Li, H.T, Yan, C.Y, Guan, H.P, Wang, P. | | Deposit date: | 2022-07-14 | | Release date: | 2023-06-14 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.96 Å) | | Cite: | Diverse modes of H3K36me3-guided nucleosomal deacetylation by Rpd3S.
Nature, 620, 2023
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7YI4
 | | Cryo-EM structure of Rpd3S complex bound to H3K36me3 nucleosome in close state | | Descriptor: | Chromatin modification-related protein EAF3, Histone H2A, Histone H2B 1.1, ... | | Authors: | Li, H.T, Yan, C.Y, Guan, H.P, Wang, P. | | Deposit date: | 2022-07-14 | | Release date: | 2023-06-14 | | Last modified: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (3.96 Å) | | Cite: | Diverse modes of H3K36me3-guided nucleosomal deacetylation by Rpd3S.
Nature, 620, 2023
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2VSL
 | | Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic | | Descriptor: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2008-04-24 | | Release date: | 2008-09-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein.
Biochemistry, 47, 2008
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7E4I
 | | Cryo-EM structure of the yeast mitochondrial SAM-Tom40/Tom5/Tom6 complex at 3.0 angstrom | | Descriptor: | Mitochondrial import receptor subunit TOM40, Mitochondrial import receptor subunit TOM5, Mitochondrial import receptor subunit TOM6, ... | | Authors: | Wang, Q, Guan, Z.Y, Qi, L.B, Yan, C.Y, Yin, P. | | Deposit date: | 2021-02-13 | | Release date: | 2021-09-01 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structural insight into the SAM-mediated assembly of the mitochondrial TOM core complex.
Science, 373, 2021
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7E4H
 | | Cryo-EM structure of the yeast mitochondrial SAM-Tom40 complex at 3.0 angstrom | | Descriptor: | Mitochondrial import receptor subunit TOM40, Sorting assembly machinery 35 kDa subunit, Sorting assembly machinery 37 kDa subunit, ... | | Authors: | Wang, Q, Guan, Z.Y, Qi, L.B, Yan, C.Y, Yin, P. | | Deposit date: | 2021-02-13 | | Release date: | 2021-09-01 | | Last modified: | 2022-02-16 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | Structural insight into the SAM-mediated assembly of the mitochondrial TOM core complex.
Science, 373, 2021
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6NZV
 | | Crystal structure of HCV NS3/4A protease in complex with compound 12 | | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | | Authors: | Appleby, T.C, Taylor, J.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
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6DL2
 | | BRD4 bromodomain 1 in complex with HYB157 | | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-05-31 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression.
J. Med. Chem., 61, 2018
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3GGQ
 | | Dimerization of Hepatitis E Virus Capsid Protein E2s Domain is Essential for Virus-Host Interaction | | Descriptor: | BROMIDE ION, Capsid protein | | Authors: | Li, S.W, Tang, X.H, Seetharaman, J, Yang, C.Y, Gu, Y, Zhang, J, Du, H.L, Shih, J.W.K, Hew, C.L, Sivaraman, J, Xia, N.S. | | Deposit date: | 2009-03-02 | | Release date: | 2009-08-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dimerization of hepatitis E virus capsid protein E2s domain is essential for virus-host interaction
Plos Pathog., 5, 2009
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6W7F
 | | Structure of EED bound to inhibitor 5285 | | Descriptor: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
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6W7G
 | | Structure of EED bound to inhibitor 1056 | | Descriptor: | 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, FORMIC ACID, Polycomb protein EED, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
J.Med.Chem., 63, 2020
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7MSD
 | | Structure of EED bound to EEDi-6068 | | Descriptor: | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, FORMIC ACID, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7MSB
 | | Structure of EED bound to EEDi-4259 | | Descriptor: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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6NZT
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3RKD
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3RKC
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3SP7
 | | Crystal Structure of Bcl-xL bound to BM903 | | Descriptor: | 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors
To be Published
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3SPF
 | | Crystal Structure of Bcl-xL bound to BM501 | | Descriptor: | 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide, Bcl-2-like protein 1, GLYCEROL | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2011-07-01 | | Release date: | 2012-06-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold.
J.Med.Chem., 55, 2012
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4Z93
 | | BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2015-04-09 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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6NJS
 | | Stat3 Core in complex with compound SD36 | | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2019-01-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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6NUQ
 | | Stat3 Core in complex with compound SI109 | | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2019-02-01 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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6XOQ
 | | DCN1 covalently bound to inhibitor 4 | | Descriptor: | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera | | Authors: | Stuckey, J.A. | | Deposit date: | 2020-07-07 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity.
Nat Commun, 12, 2021
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