4HCB
 
 | | The metal-free form of crystal structure of E.coli ExoI-ssDNA complex | | Descriptor: | DNA (5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), Exodeoxyribonuclease I, GLYCEROL, ... | | Authors: | Qiu, R, Wei, J, Lou, T, Liu, M, Ji, C, Gong, W. | | Deposit date: | 2012-09-29 | | Release date: | 2013-10-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structures of Escherichia coli exonuclease I in complex with the single strand DNA
To be published
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-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 (1.96 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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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-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 (2.46 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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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-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 (1.78 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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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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7DWS
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4E3T
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6JEA
 | | crystal structure of a beta-N-acetylhexosaminidase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, ZINC ION | | Authors: | Chen, X, Wang, J.C, Liu, M.J, Yang, W.Y, Wang, Y.Z, Tang, R.P, Zhang, M. | | Deposit date: | 2019-02-04 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.275 Å) | | Cite: | Crystallographic evidence for substrate-assisted catalysis of beta-N-acetylhexosaminidas from Akkermansia muciniphila.
Biochem. Biophys. Res. Commun., 511, 2019
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6JE8
 | | crystal structure of a beta-N-acetylhexosaminidase | | Descriptor: | Beta-N-acetylhexosaminidase, FORMIC ACID, GLYCEROL, ... | | Authors: | Chen, X, Wang, J.C, Liu, M.J, Yang, W.Y, Wang, Y.Z, Tang, R.P, Zhang, M. | | Deposit date: | 2019-02-04 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Crystallographic evidence for substrate-assisted catalysis of beta-N-acetylhexosaminidas from Akkermansia muciniphila.
Biochem. Biophys. Res. Commun., 511, 2019
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6JEB
 | | crystal structure of a beta-N-acetylhexosaminidase | | Descriptor: | ACETAMIDE, Beta-N-acetylhexosaminidase, ZINC ION | | Authors: | Chen, X, Wang, J.C, Liu, M.J, Yang, W.Y, Wang, Y.Z, Tang, R.P, Zhang, M. | | Deposit date: | 2019-02-05 | | Release date: | 2019-03-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Crystallographic evidence for substrate-assisted catalysis of beta-N-acetylhexosaminidas from Akkermansia muciniphila.
Biochem. Biophys. Res. Commun., 511, 2019
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4GY1
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4GY0
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7F1N
 | | Beta-Glucosidase | | Descriptor: | Beta-galactosidase, MAGNESIUM ION | | Authors: | Anke, C. | | Deposit date: | 2021-06-09 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.14000368 Å) | | Cite: | Structural and Catalytic Characterization of TsBGL, a beta-Glucosidase From Thermofilum sp. ex4484_79.
Front Microbiol, 12, 2021
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6JQF
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6L76
 | | Crystal structure of the Ni(II)(Chro)2-d(TTGGGCCGAA/TTCGGCCCAA) complex at 2.94 angstrom resolution | | Descriptor: | (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose, 2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose-(1-3)-(2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate, 3-C-methyl-4-O-acetyl-alpha-L-Olivopyranose-(1-3)-(2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol-(1-3)-(2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol, ... | | Authors: | Hou, M.H, Jhan, C.R, Satange, R.B, Lin, S.M. | | Deposit date: | 2019-10-31 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Targeting the ALS/FTD-associated A-DNA kink with anthracene-based metal complex causes DNA backbone straightening and groove contraction.
Nucleic Acids Res., 49, 2021
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6M5J
 | | U shaped head to head four-way junction in d(TTCTGCTGCTGAA/TTCTGCAGCTGAA) sequence | | Descriptor: | COBALT (II) ION, DNA (5'-D(P*TP*TP*CP*TP*GP*CP*AP*GP*CP*TP*GP*AP*A)-3'), DNA (5'-D(P*TP*TP*CP*TP*GP*CP*TP*GP*CP*TP*GP*AP*A)-3'), ... | | Authors: | Hou, M.H, Chien, C.M, Satange, R.B. | | Deposit date: | 2020-03-11 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Basis for Targeting T:T Mismatch with Triaminotriazine-Acridine Conjugate Induces a U-Shaped Head-to-Head Four-Way Junction in CTG Repeat DNA.
J.Am.Chem.Soc., 142, 2020
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6M4T
 | | U shaped head to head four-way junction in d(TTCTGCTGCTGAA) sequence | | Descriptor: | COBALT (II) ION, DNA (5'-D(P*(UD)P*TP*CP*TP*GP*CP*TP*GP*CP*TP*GP*AP*A)-3'), N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine | | Authors: | Hou, M.H, Chien, C.M, Satange, R.B, Wu, P.C. | | Deposit date: | 2020-03-09 | | Release date: | 2020-07-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Basis for Targeting T:T Mismatch with Triaminotriazine-Acridine Conjugate Induces a U-Shaped Head-to-Head Four-Way Junction in CTG Repeat DNA.
J.Am.Chem.Soc., 142, 2020
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8W7W
 | | Crystal structure of d(CGTATACG)2 with acridine complex | | Descriptor: | DNA (5'-D(P*CP*GP*TP*AP*TP*AP*CP*G)-3'), MAGNESIUM ION, ~{N},~{N}'-di(acridin-9-yl)pentane-1,5-diamine | | Authors: | Huang, S.C, Satange, R.B, Hou, M.H. | | Deposit date: | 2023-08-31 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Targeting DNA junction sites by bis-intercalators induces topological changes with potent antitumor effects.
Nucleic Acids Res., 2024
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8AIN
 | | MCUGI SAUNG complex | | Descriptor: | 1,2-ETHANEDIOL, MCUGI, SULFATE ION, ... | | Authors: | Muselmani, W, Savva, R. | | Deposit date: | 2022-07-26 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Multimodal Approach towards Genomic Identification of Protein Inhibitors of Uracil-DNA Glycosylase.
Viruses, 15, 2023
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8AIM
 | | Ugi-2 SAUNG complex | | Descriptor: | Uracil-DNA glycosylase, Uracil-DNA glycosylase inhibitor | | Authors: | Muselmani, W, Savva, R. | | Deposit date: | 2022-07-26 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Multimodal Approach towards Genomic Identification of Protein Inhibitors of Uracil-DNA Glycosylase.
Viruses, 15, 2023
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8AIL
 | | Bacillus phage VMY22 p56 in complex with Bacillus weidmannii Ung | | Descriptor: | Bacillus phage VMY22 p56, GLYCEROL, IODIDE ION, ... | | Authors: | Muselmani, W, Bagneris, C, Savva, R. | | Deposit date: | 2022-07-26 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A Multimodal Approach towards Genomic Identification of Protein Inhibitors of Uracil-DNA Glycosylase.
Viruses, 15, 2023
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8W76
 | | Crystal structure of d(CGTATACG)2 duplex | | Descriptor: | DNA (5'-D(P*CP*GP*TP*AP*TP*AP*CP*G)-3'), MANGANESE (II) ION | | Authors: | Satange, R.B, Peng, C.L, Hou, M.H. | | Deposit date: | 2023-08-30 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Targeting DNA junction sites by bis-intercalators induces topological changes with potent antitumor effects.
Nucleic Acids Res., 2024
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