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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6RRO
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6RRL
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7URS
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6RSM
 | | Solution NMR structure of the peptide 12530 from medicinal leech Hirudo medicinalis in dodecylphosphocholine micelles | | Descriptor: | peptide 12530 | | Authors: | Talyzina, I.A, Nadezhdin, K.D, Grafskaia, E.N, Arseniev, A.S, Lazarev, V.N. | | Deposit date: | 2019-05-21 | | Release date: | 2019-07-24 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Medicinal leech antimicrobial peptides lacking toxicity represent a promising alternative strategy to combat antibiotic-resistant pathogens.
Eur.J.Med.Chem., 180, 2019
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6BDA
 | | Wild-type I-OnuI bound to A3G substrate (post-cleavage complex) | | Descriptor: | Cleaved Cognate DNA strand, +11 sense, Cleaved cognate DNA strand, ... | | Authors: | Brown, C, Zhang, K, Laforet, M, McMurrough, T, Gloor, G.B, Edgell, D.R, Junop, M. | | Deposit date: | 2017-10-22 | | Release date: | 2018-10-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Wild-type I-OnuI bound to A3G substrate (post-cleavage complex)
To Be Published
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7T4A
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c | | Descriptor: | (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, 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 (1.8 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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7T3Y
 | | Structure of MERS 3CL protease in complex with inhibitor 8c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, 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 (1.9 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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7URQ
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7T3Z
 | | Structure of MERS 3CL protease in complex with inhibitor 9c | | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, 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 (1.95 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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7T46
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c | | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, 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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7T48
 | | Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c | | Descriptor: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, 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 (1.9 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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7T41
 | | Structure of MERS 3CL protease in complex with inhibitor 14c | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Kashipathy, M.M, 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 (2.1 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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7ZG7
 | | Structure of human Apoferritin obtained from ssDNA coated grid | | Descriptor: | Ferritin heavy chain, SODIUM ION, ZINC ION | | Authors: | Hrebik, D, Plevka, P. | | Deposit date: | 2022-04-02 | | Release date: | 2022-11-23 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (1.77 Å) | | Cite: | Polyelectrolyte coating of cryo-EM grids improves lateral distribution and prevents aggregation of macromolecules.
Acta Crystallogr D Struct Biol, 78, 2022
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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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7T3X
 | | Structure of unphosphorylated Pediculus humanus (Ph) PINK1 D334A mutant | | Descriptor: | Serine/threonine-protein kinase PINK1 | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-09 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 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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6B6O
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6Y23
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5U38
 | | Crystal structure of native lectin from Platypodium elegans seeds (PELa) complexed with Man1-3Man-OMe. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Lectin, ... | | Authors: | Silva, I.B, Araripe, D.A, Neco, A.H.B, Pinto-Junior, V.R, Osterne, V.J.S, Santiago, M.Q, Silva-Filho, J.C, Leal, R.B, Rocha, C.R.C, Nascimento, K.S, Cavada, B.S. | | Deposit date: | 2016-12-01 | | Release date: | 2017-10-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural studies and nociceptive activity of a native lectin from Platypodium elegans seeds (nPELa).
Int. J. Biol. Macromol., 107, 2018
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5K9J
 | | Crystal structure of multidonor HV6-1-class broadly neutralizing Influenza A antibody 56.a.09 isolated following H5 immunization. | | Descriptor: | 56.a.09 heavy chain, 56.a.09 light chain, POLYETHYLENE GLYCOL (N=34) | | Authors: | Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D. | | Deposit date: | 2016-05-31 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
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6YKE
 | | Crystal structure of YTHDC1 with compound DHU_DC1_038 | | Descriptor: | (2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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6FBU
 | | Crystal structure of the DNA repair enzyme endonuclease-VIII (Nei) from E. coli (E2Q) in complex with AP-site containing DNA substrate | | Descriptor: | ACETATE ION, DNA (5'-D(P*CP*CP*AP*GP*GP*AP*(PED)P*GP*AP*AP*GP*CP*C)-3'), DNA (5'-D(P*GP*GP*CP*TP*TP*CP*AP*TP*CP*CP*TP*G)-3'), ... | | Authors: | Pomyalov, S, Lansky, S, Golan, G, Zharkov, D.O, Grollman, A.P, Shoham, G. | | Deposit date: | 2017-12-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the DNA repair enzyme endonuclease-VIII (Nei) from E. coli (E2Q) in complex with AP-site containing DNA substrate
To Be Published
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6YL0
 | | Crystal structure of YTHDC1 with compound T_96 | | Descriptor: | DI(HYDROXYETHYL)ETHER, SULFATE ION, YTHDC1, ... | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of YTHDC1 with compound T_96
To Be Published
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6YL9
 | | Crystal structure of YTHDC1 with compound DHU_DC1_085 | | Descriptor: | 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Wiedmer, L, Caflisch, A. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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