5K3L
 
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8JAY
 | | CrtSPARTA Octamer bound with guide-target | | Descriptor: | DNA (25-MER), MAGNESIUM ION, Piwi domain-containing protein, ... | | Authors: | Guo, L.J, Huang, P.P, Li, Z.X, Xiao, Y.B, Chen, M.R. | | Deposit date: | 2023-05-07 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Auto-inhibition and activation of a short Argonaute-associated TIR-APAZ defense system.
Nat.Chem.Biol., 20, 2024
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6U1S
 | | Cryo-EM structure of a de novo designed 16-helix transmembrane nanopore, TMHC8_R. | | Descriptor: | de novo designed 16-helix transmembrane nanopore, TMHC8_R | | Authors: | Johnson, M.J, Reggiano, G, Xu, C, Lu, P, Hsia, Y, Brunette, T.J, DiMaio, F, Baker, D, Kollman, J. | | Deposit date: | 2019-08-16 | | Release date: | 2020-08-19 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (7.6 Å) | | Cite: | Computational Design of Transmembrane Channels
To Be Published
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8J9P
 | | SPARTA dimer bound with guide-target | | Descriptor: | DNA (25-MER), MAGNESIUM ION, Piwi domain-containing protein, ... | | Authors: | Li, Z.X, Guo, L.J, Huang, P.P, Xiao, Y.B, Chen, M.R. | | Deposit date: | 2023-05-04 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Auto-inhibition and activation of a short Argonaute-associated TIR-APAZ defense system.
Nat.Chem.Biol., 20, 2024
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8J8H
 | | SPARTA monomer bound with guide-target, state 2 | | Descriptor: | DNA (25-MER), MAGNESIUM ION, Piwi domain-containing protein, ... | | Authors: | Li, Z.X, Guo, L.J, Huang, P.P, Xiao, Y.B, Chen, M.R. | | Deposit date: | 2023-05-01 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Auto-inhibition and activation of a short Argonaute-associated TIR-APAZ defense system.
Nat.Chem.Biol., 20, 2024
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8J9G
 | | CrtSPARTA hetero-dimer bound with guide-target, state 1 | | Descriptor: | DNA (25-MER), MAGNESIUM ION, Piwi domain-containing protein, ... | | Authors: | Li, Z.X, Guo, L.J, Huang, P.P, Xiao, Y.B, Chen, M.R. | | Deposit date: | 2023-05-03 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Auto-inhibition and activation of a short Argonaute-associated TIR-APAZ defense system.
Nat.Chem.Biol., 20, 2024
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8J84
 | | Short ago complexed with TIR-APAZ | | Descriptor: | Piwi domain-containing protein, TIR domain-containing protein | | Authors: | Guo, L.J, Huang, P.P, Li, Z.X, Xiao, Y.B, Chen, M.R. | | Deposit date: | 2023-04-30 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Auto-inhibition and activation of a short Argonaute-associated TIR-APAZ defense system.
Nat.Chem.Biol., 20, 2024
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8GTO
 | | cryo-EM structure of Omicron BA.5 S protein in complex with XGv282 | | 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 glycoprotein, ... | | Authors: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | | Deposit date: | 2022-09-08 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
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8GTQ
 | | cryo-EM structure of Omicron BA.5 S protein in complex with S2L20 | | 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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | | Deposit date: | 2022-09-08 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
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8GTP
 | | cryo-EM structure of Omicron BA.5 S protein in complex with XGv289 | | 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 glycoprotein, ... | | Authors: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | | Deposit date: | 2022-09-08 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
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8VSW
 | | 4-MERCAPTOPHENOL-ALPHA3C | | Descriptor: | 4-mercaptophenol-alpha3C protein, 4-sulfanylphenol | | Authors: | Tommos, C. | | Deposit date: | 2024-01-24 | | Release date: | 2024-03-27 | | Method: | SOLUTION NMR | | Cite: | Switching the proton-coupled electron transfer mechanism for non-canonical tyrosine residues in a de novo protein.
Chem Sci, 15, 2024
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8VJR
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8VGR
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8VJS
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8JB4
 | | lipopolysaccharide-binding domain-LBDB | | Descriptor: | Antilipopolysaccharide factor D | | Authors: | Huang, J, Qin, Z. | | Deposit date: | 2023-05-08 | | Release date: | 2024-03-13 | | Method: | SOLUTION NMR | | Cite: | Machine learning and genetic algorithm-guided directed evolution for the development of small-molecule antibiotics originating from antimicrobial peptides
To Be Published
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7MCD
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4ANM
 | | Complex of CK2 with a CDC7 inhibitor | | Descriptor: | 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE, CASEIN KINASE II SUBUNIT ALPHA | | Authors: | Stout, T.J. | | Deposit date: | 2012-03-20 | | Release date: | 2012-05-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Xl413, a Potent and Selective Cdc7 Inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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4ALW
 | | Benzofuropyrimidinone Inhibitors of Pim-1 | | Descriptor: | 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE, IMIDAZOLE, PIM-1 KINASE | | Authors: | Stout, T.J, Adams, L. | | Deposit date: | 2012-03-05 | | Release date: | 2013-01-16 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4ALU
 | | Benzofuropyrimidinone Inhibitors of Pim-1 | | Descriptor: | 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one, IMIDAZOLE, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Stout, T.J, Adams, L. | | Deposit date: | 2012-03-05 | | Release date: | 2013-01-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4ALV
 | | Benzofuropyrimidinone Inhibitors of Pim-1 | | Descriptor: | 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one, IMIDAZOLE, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Stout, T.J, Adams, L. | | Deposit date: | 2012-03-05 | | Release date: | 2013-01-16 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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6ZV9
 | | Terbium(III)-bound de novo TIM barrel-ferredoxin fold fusion dimer with 4-glutamate binding site and tryptophan antenna (TFD-EE N6W) | | Descriptor: | 1,2-ETHANEDIOL, TERBIUM(III) ION, TFD-EE | | Authors: | Caldwell, S, Haydon, I, Piperidou, N, Huang, P, Hilvert, D, Baker, D, Zeymer, C. | | Deposit date: | 2020-07-24 | | Release date: | 2020-11-25 | | Last modified: | 2020-12-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Tight and specific lanthanide binding in a de novo TIM barrel with a large internal cavity designed by symmetric domain fusion.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8F02
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-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: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-01 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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8EZV
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-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: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-01 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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8F2C
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a | | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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8EZZ
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-01 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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