8IFT
 
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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7YQE
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6LBE
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7D0P
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7D0Q
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7D0S
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7D0O
 | | Crystal structure of human HBO1-BRPF2 in apo form | | Descriptor: | 1,2-ETHANEDIOL, BRD1 protein, Histone acetyltransferase KAT7, ... | | Authors: | Li, W, Ding, J. | | Deposit date: | 2020-09-11 | | Release date: | 2021-07-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | HBO1 is a versatile histone acyltransferase critical for promoter histone acylations.
Nucleic Acids Res., 49, 2021
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7D0R
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5W1S
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5W4W
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5W1T
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8IEJ
 | | RNF20-RNF40/hRad6A-Ub/nucleosome complex | | Descriptor: | DNA (147-MER), E3 ubiquitin-protein ligase BRE1A, E3 ubiquitin-protein ligase BRE1B, ... | | Authors: | Ai, H, Deng, Z, Sun, M, Du, Y, Pan, M, Liu, L. | | Deposit date: | 2023-02-15 | | Release date: | 2023-09-06 | | Last modified: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Mechanistic insights into nucleosomal H2B monoubiquitylation mediated by yeast Bre1-Rad6 and its human homolog RNF20/RNF40-hRAD6A.
Mol.Cell, 83, 2023
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8IEG
 | | Bre1(mRBD-RING)/Rad6-Ub/nucleosome complex | | Descriptor: | DNA (147-MER), E3 ubiquitin-protein ligase BRE1, Histone H2A type 1-B/E, ... | | Authors: | Ai, H, Deng, Z, Pan, M, Liu, L. | | Deposit date: | 2023-02-15 | | Release date: | 2023-09-06 | | Last modified: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Mechanistic insights into nucleosomal H2B monoubiquitylation mediated by yeast Bre1-Rad6 and its human homolog RNF20/RNF40-hRAD6A.
Mol.Cell, 83, 2023
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7D7L
 | | The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 | | Descriptor: | 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione, CAFFEINE, GLYCEROL, ... | | Authors: | Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2020-10-04 | | Release date: | 2021-04-21 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.
Protein Cell, 12, 2021
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7D7K
 | | The crystal structure of SARS-CoV-2 papain-like protease in apo form | | Descriptor: | 1,2-ETHANEDIOL, CAFFEINE, Non-structural protein 3, ... | | Authors: | Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H. | | Deposit date: | 2020-10-04 | | Release date: | 2021-04-21 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.
Protein Cell, 12, 2021
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3LVK
 | | Crystal Structure of E.coli IscS-TusA complex (form 2) | | Descriptor: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE, Sulfurtransferase tusA | | Authors: | Shi, R, Proteau, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | | Deposit date: | 2010-02-22 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.442 Å) | | Cite: | Structural basis for Fe-S cluster assembly and tRNA thiolation mediated by IscS protein-protein interactions.
Plos Biol., 8, 2010
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3LVM
 | | Crystal Structure of E.coli IscS | | Descriptor: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Shi, R, Proteau, A, Matte, A, Cygler, M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | | Deposit date: | 2010-02-22 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis for Fe-S cluster assembly and tRNA thiolation mediated by IscS protein-protein interactions.
Plos Biol., 8, 2010
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7DPV
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | | Descriptor: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, 3C-like proteinase | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease.
Nat Commun, 12, 2021
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7DPU
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-myricetin | | Descriptor: | 3C-like proteinase, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, GLYCEROL | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease.
Nat Commun, 12, 2021
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7DPP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | | Descriptor: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease.
Nat Commun, 12, 2021
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7CY0
 | | Crystal structure of S185H mutant PET hydrolase from Ideonella sakaiensis | | Descriptor: | ACETIC ACID, Poly(ethylene terephthalate) hydrolase | | Authors: | Han, X, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | | Deposit date: | 2020-09-03 | | Release date: | 2021-05-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | General features to enhance enzymatic activity of poly(ethylene terephthalate) hydrolysis.
Nat Catal, 4, 2021
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8XLO
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