7F0M
 
 | | Crystal Structure of human Pin1 complexed with a potent covalent inhibitor | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Liu, L, Li, J. | | Deposit date: | 2021-06-05 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
J.Med.Chem., 65, 2022
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6C51
 | | Cross-alpha Amyloid-like Structure alphaAmL | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cross-alpha Amyloid-like Structure alphaAmL, PHOSPHATE ION | | Authors: | Liu, L, Zhang, S.Q. | | Deposit date: | 2018-01-13 | | Release date: | 2018-08-15 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Designed peptides that assemble into cross-alpha amyloid-like structures.
Nat. Chem. Biol., 14, 2018
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7YP2
 | | Cryo-EM structure of EBV gHgL-gp42 in complex with mAb 6H2 (localized refinement) | | Descriptor: | 6H2 heavy chain, 6H2 light chain, Envelope glycoprotein H | | Authors: | Liu, L, Sun, H, Jiang, Y, Hong, J, Zheng, Q, Li, S, Chen, Y, Xia, N. | | Deposit date: | 2022-08-02 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Non-overlapping epitopes on the gHgL-gp42 complex for the rational design of a triple-antibody cocktail against EBV infection.
Cell Rep Med, 4, 2023
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7YP1
 | | Cryo-EM structure of EBV gHgL-gp42 in complex with mAb 10E4 (localized refinement) | | Descriptor: | 10E4 heavy chain, 10E4 light chain, EBV gH, ... | | Authors: | Liu, L, Sun, H, Jiang, Y, Hong, J, Zheng, Q, Li, S, Chen, Y, Xia, N. | | Deposit date: | 2022-08-02 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Non-overlapping epitopes on the gHgL-gp42 complex for the rational design of a triple-antibody cocktail against EBV infection.
Cell Rep Med, 4, 2023
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7YOY
 | | Cryo-EM structure of EBV gHgL-gp42 in complex with mAbs 3E8 and 5E3 (localized refinement) | | Descriptor: | 3E8 heavy chain, 3E8 light chain, 5E3 heavy chain, ... | | Authors: | Liu, L, Sun, H, Jiang, Y, Hong, J, Zheng, Q, Li, S, Chen, Y, Xia, N. | | Deposit date: | 2022-08-02 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Non-overlapping epitopes on the gHgL-gp42 complex for the rational design of a triple-antibody cocktail against EBV infection.
Cell Rep Med, 4, 2023
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8CZV
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZU
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZT
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d | | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-05-25 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8E6B
 | | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6E
 | | Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6D
 | | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | | Descriptor: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6C
 | | Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor | | Descriptor: | Orf1a protein, [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8F44
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8F46
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | | Descriptor: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-11-10 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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2VL7
 | | Structure of S. tokodaii Xpd4 | | Descriptor: | PHOSPHATE ION, XPD | | Authors: | Naismith, J.H, Johnson, K.A, Oke, M, McMahon, S.A, Liu, L, White, M.F, Zawadski, M, Carter, L.G. | | Deposit date: | 2008-01-08 | | Release date: | 2008-05-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of the DNA Repair Helicase Xpd.
Cell(Cambridge,Mass.), 133, 2008
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6LAN
 | | Structure of CCDC50 and LC3B complex | | Descriptor: | Coiled-coil domain-containing protein 50,Microtubule-associated proteins 1A/1B light chain 3B | | Authors: | Liu, L, Li, J, Hou, P. | | Deposit date: | 2019-11-12 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | A novel selective autophagy receptor, CCDC50, delivers K63 polyubiquitination-activated RIG-I/MDA5 for degradation during viral infection.
Cell Res., 31, 2021
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7T43
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T42
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7T44
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c | | Descriptor: | (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
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7SU3
 | | CryoEM structure of DNA-PK complex VII | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*AP*GP*CP*AP*GP*TP*AP*GP*AP*G)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*CP*TP*CP*TP*AP*CP*TP*GP*CP*TP*TP*CP*GP*AP*TP*AP*TP*CP*G)-3'), ... | | Authors: | Chen, X, Liu, L, Gellert, M, Yang, W. | | Deposit date: | 2021-11-16 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
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7SUD
 | | CryoEM structure of DNA-PK complex VIII | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA-dependent protein kinase catalytic subunit, MAGNESIUM ION, ... | | Authors: | Chen, X, Liu, L, Gellert, M, Yang, W. | | Deposit date: | 2021-11-16 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Autophosphorylation transforms DNA-PK from protecting to processing DNA ends.
Mol.Cell, 82, 2022
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5GN1
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7XRP
 | | Cryo-EM structure of SARS-CoV-2 spike protein in complex with nanobody C5G2 (localized refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C5G2 nanobody, Spike protein S1 | | Authors: | Liu, L, Sun, H, Jiang, Y, Liu, X, Zhao, D, Zheng, Q, Li, S, Xia, N. | | Deposit date: | 2022-05-11 | | Release date: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.88 Å) | | Cite: | A potent synthetic nanobody with broad-spectrum activity neutralizes SARS-CoV-2 virus and the Omicron variant BA.1 through a unique binding mode.
J Nanobiotechnology, 20, 2022
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5XWY
 | | Electron cryo-microscopy structure of LbuCas13a-crRNA binary complex | | Descriptor: | A type VI-A CRISPR-Cas RNA-guided RNA ribonuclease, Cas13a, RNA (59-MER) | | Authors: | Zhang, X, Wang, Y, Ma, J, Liu, L, Li, X, Li, Z, You, L, Wang, J, Wang, M. | | Deposit date: | 2017-06-30 | | Release date: | 2017-09-13 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | The Molecular Architecture for RNA-Guided RNA Cleavage by Cas13a.
Cell, 170, 2017
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6C4Y
 | | Cross-alpha Amyloid-like Structure alphaAmG | | Descriptor: | Cross-alpha Amyloid-like Structure alphaAmG | | Authors: | Liu, L, Zhang, S.Q. | | Deposit date: | 2018-01-13 | | Release date: | 2018-08-15 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Designed peptides that assemble into cross-alpha amyloid-like structures.
Nat. Chem. Biol., 14, 2018
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