6BN9
 
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET70 PROTAC | | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1,DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.382 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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6BN7
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET23 PROTAC. | | Descriptor: | Bromodomain-containing protein 4, DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-16 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.501 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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8HGK
 | | Crystal structure of human ClpP in complex with ZK53 | | Descriptor: | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | | Authors: | Yang, C.-G, Gan, J.H, Zhou, L.-L. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective activator of human ClpP triggers cell cycle arrest to inhibit lung squamous cell carcinoma.
Nat Commun, 14, 2023
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8IGN
 | | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | Deposit date: | 2023-02-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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8IGO
 | | Crystal structure of apo SARS-CoV-2 main protease | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | | Deposit date: | 2023-02-21 | | Release date: | 2023-04-05 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.
Nat Microbiol, 9, 2024
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5TWL
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one, Maternal embryonic leucine zipper kinase | | Authors: | Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S. | | Deposit date: | 2016-11-14 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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6C7N
 | | Monoclinic form of malic enzyme from sorghum at 2 angstroms resolution | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Malic enzyme, ... | | Authors: | Trajtenberg, F, Alvarez, C, Buschiazzo, A. | | Deposit date: | 2018-01-23 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular adaptations of NADP-malic enzyme for its function in C4photosynthesis in grasses.
Nat.Plants, 5, 2019
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6BOY
 | | Crystal structure of DDB1-CRBN-BRD4(BD1) complex bound to dBET6 PROTAC. | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(8-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}octyl)acetamide, Bromodomain-containing protein 4, DNA damage-binding protein 1, ... | | Authors: | Nowak, R.P, DeAngelo, S.L, Buckley, D, Bradner, J.E, Fischer, E.S. | | Deposit date: | 2017-11-21 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.33 Å) | | Cite: | Plasticity in binding confers selectivity in ligand-induced protein degradation.
Nat. Chem. Biol., 14, 2018
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5TWU
 | | Structure of Maternal Embryonic Leucine Zipper Kinase | | Descriptor: | Maternal embryonic leucine zipper kinase | | Authors: | Li, Q, Seo, H.-S, Huang, H.-T, Gray, N.S, Dhe-Paganon, S, Eck, M.J. | | Deposit date: | 2016-11-14 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells.
Elife, 6, 2017
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1C94
 | | REVERSING THE SEQUENCE OF THE GCN4 LEUCINE ZIPPER DOES NOT AFFECT ITS FOLD. | | Descriptor: | RETRO-GCN4 LEUCINE ZIPPER | | Authors: | Mittl, P.R.E, Deillon, C.A, Sargent, D, Liu, N, Klauser, S, Thomas, R.M, Gutte, B, Gruetter, M.G. | | Deposit date: | 1999-07-30 | | Release date: | 2000-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | The retro-GCN4 leucine zipper sequence forms a stable three-dimensional structure.
Proc.Natl.Acad.Sci.USA, 97, 2000
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7U2K
 | | C6-guano bound Mu Opioid Receptor-Gi Protein Complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Wang, H, Kobilka, B. | | Deposit date: | 2022-02-24 | | Release date: | 2022-12-07 | | Last modified: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure-based design of bitopic ligands for the μ-opioid receptor.
Nature, 613, 2023
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7UDF
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2QN5
 | | Crystal Structure and Functional Study of the Bowman-Birk Inhibitor from Rice Bran in Complex with Bovine Trypsin | | Descriptor: | Bowman-Birk type bran trypsin inhibitor, Cationic trypsin | | Authors: | Li, H.T, Lin, Y.H, Guan, H.H, Hsieh, Y.C, Wang, A.H.J, Chen, C.J. | | Deposit date: | 2007-07-18 | | Release date: | 2008-07-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure and Functional Study of the Bowman-Birk Inhibitor from Rice Bran in Complex with Bovine Trypsin
To be Published
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7V6K
 | | Crystal structure of Sortase A from Streptococcus pyogenes in complex with ML346 | | Descriptor: | 5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione, MAGNESIUM ION, Sortase | | Authors: | Yang, C.G, Gan, J. | | Deposit date: | 2021-08-20 | | Release date: | 2021-12-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Covalent sortase A inhibitor ML346 prevents Staphylococcus aureus infection of Galleria mellonella.
Rsc Med Chem, 13, 2022
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7YQK
 | | cryo-EM structure of gammaH2AXK15ub-H4K20me2 nucleosome bound to 53BP1 | | Descriptor: | DNA (145-MER), Histone H2AX, Histone H2B, ... | | Authors: | Ai, H.S, GuoChao, C, Qingyue, G, Ze-Bin, T, Zhiheng, D, Xin, L, Fan, Y, Ziyu, X, Jia-Bin, L, Changlin, T, Liu, L. | | Deposit date: | 2022-08-07 | | Release date: | 2022-08-17 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Chemical Synthesis of Post-Translationally Modified H2AX Reveals Redundancy in Interplay between Histone Phosphorylation, Ubiquitination, and Methylation on the Binding of 53BP1 with Nucleosomes.
J.Am.Chem.Soc., 144, 2022
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7EAN
 | | immune complex of SARS-CoV-2 RBD and cross-neutralizing antibody 6D6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of SARS-CoV-2 cross-neutralizing mAb 6D6, Light chain of SARS-CoV-2 cross-neutralizing mAb 6D6, ... | | Authors: | Li, T.T, Gu, Y, Li, S.W. | | Deposit date: | 2021-03-07 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Cross-neutralizing antibodies bind a SARS-CoV-2 cryptic site and resist circulating variants.
Nat Commun, 12, 2021
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8I7X
 | | Crystal structure of human ClpP in complex with ZG36 | | Descriptor: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial | | Authors: | Wang, P.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2023-02-02 | | Release date: | 2023-07-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Assessment of the structure-activity relationship and antileukemic activity of diacylpyramide compounds as human ClpP agonists.
Eur.J.Med.Chem., 258, 2023
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7EAM
 | | immune complex of SARS-CoV-2 RBD and cross-neutralizing antibody 7D6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | | Authors: | Li, T.T, Gu, Y, Li, S.W. | | Deposit date: | 2021-03-07 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Cross-neutralizing antibodies bind a SARS-CoV-2 cryptic site and resist circulating variants.
Nat Commun, 12, 2021
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8HTR
 | | Crystal structure of Bcl2 in complex with S-9c | | Descriptor: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | | Deposit date: | 2022-12-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
J.Med.Chem., 67, 2024
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8HTS
 | | Crystal structure of Bcl2 in complex with S-10r | | Descriptor: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | | Authors: | Liu, J, Xu, M, Feng, Y, Liu, Y. | | Deposit date: | 2022-12-21 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2.
J.Med.Chem., 67, 2024
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7VT2
 | | Azumapecten Farreri ferritin | | Descriptor: | FE (III) ION, Ferritin | | Authors: | Zhao, G, Zhang, C. | | Deposit date: | 2021-10-27 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural comparison between the DNA-protective ability of scallop and shrimp ferritin from iron-induced oxidative damage.
Food Chem, 386, 2022
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2QN4
 | | Structure and function study of rice bifunctional alpha-amylase/subtilisin inhibitor from Oryza sativa | | Descriptor: | Alpha-amylase/subtilisin inhibitor | | Authors: | Peng, W.Y, Lin, Y.H, Huang, Y.C, Guan, H.H, Hsieh, Y.C, Chen, C.J. | | Deposit date: | 2007-07-18 | | Release date: | 2008-07-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Function Study of Rice Bifunctional Alpha-Amylase/Subtilisin Inhibitor from Oryza Sativa
To be Published
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4IKP
 | | Crystal structure of coactivator-associated arginine methyltransferase 1 with methylenesinefungin | | Descriptor: | (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexanoic acid, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | | Authors: | Dong, A, Dombrovski, L, He, H, Ibanez, G, Wernimont, A, Zheng, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-27 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
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7WCV
 | | Co-crystal structure of FTO bound to 6e | | Descriptor: | 2-OXOGLUTARIC ACID, 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO, ... | | Authors: | Yang, C.-G, Gan, J.H. | | Deposit date: | 2021-12-20 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Activity Relationships and Antileukemia Effects of the Tricyclic Benzoic Acid FTO Inhibitors.
J.Med.Chem., 65, 2022
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7WID
 | | Crystal structure of Staphylococcus aureus ClpP in complex with ZG180 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | | Deposit date: | 2022-01-03 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP.
Nat Commun, 13, 2022
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