9ATS
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![BU of 9ats by Molmil](/molmil-images/mine/9ats) | Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) | Descriptor: | (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ASW
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![BU of 9asw by Molmil](/molmil-images/mine/9asw) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorobenzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9AT4
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![BU of 9at4 by Molmil](/molmil-images/mine/9at4) | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9AT6
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![BU of 9at6 by Molmil](/molmil-images/mine/9at6) | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATA
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![BU of 9ata by Molmil](/molmil-images/mine/9ata) | Crystal structure of MERS 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATE
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![BU of 9ate by Molmil](/molmil-images/mine/9ate) | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptane 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATH
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![BU of 9ath by Molmil](/molmil-images/mine/9ath) | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9ATT
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![BU of 9att by Molmil](/molmil-images/mine/9att) | Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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4RKI
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![BU of 4rki by Molmil](/molmil-images/mine/4rki) | |
4S3I
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![BU of 4s3i by Molmil](/molmil-images/mine/4s3i) | |
4TR7
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![BU of 4tr7 by Molmil](/molmil-images/mine/4tr7) | |
4TR8
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![BU of 4tr8 by Molmil](/molmil-images/mine/4tr8) | Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa | Descriptor: | DNA polymerase III subunit beta, SODIUM ION | Authors: | Olieric, V, Burnouf, D, Ennifar, E, Wolff, P. | Deposit date: | 2014-06-15 | Release date: | 2014-09-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins. J.Med.Chem., 57, 2014
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4TR6
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![BU of 4tr6 by Molmil](/molmil-images/mine/4tr6) | Crystal structure of DNA polymerase sliding clamp from Bacillus subtilis | Descriptor: | DNA polymerase III subunit beta, SODIUM ION | Authors: | Burnouf, D, Olieric, V, Ennifar, E, Wolff, P. | Deposit date: | 2014-06-14 | Release date: | 2014-09-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins. J.Med.Chem., 57, 2014
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4TSZ
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![BU of 4tsz by Molmil](/molmil-images/mine/4tsz) | Crystal structure of DNA polymerase sliding clamp from Pseudomonas aeruginosa with ligand | Descriptor: | ACE-GLN-ALC-ASP-LEU-ZCL peptide, DNA polymerase III subunit beta | Authors: | Olieric, V, Burnouf, D, Ennifar, E, Wolff, P. | Deposit date: | 2014-06-19 | Release date: | 2014-09-10 | Last modified: | 2016-12-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differential Modes of Peptide Binding onto Replicative Sliding Clamps from Various Bacterial Origins. J.Med.Chem., 57, 2014
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4TUF
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![BU of 4tuf by Molmil](/molmil-images/mine/4tuf) | |
6NJL
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![BU of 6njl by Molmil](/molmil-images/mine/6njl) | |
6NJN
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![BU of 6njn by Molmil](/molmil-images/mine/6njn) | |
5XPU
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![BU of 5xpu by Molmil](/molmil-images/mine/5xpu) | |
6MTI
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![BU of 6mti by Molmil](/molmil-images/mine/6mti) | Synaptotagmin-1 C2A, C2B domains and SNARE-pin proteins (5CCI) individually docked into Cryo-EM map of C2AB-SNARE complexes helically organized on lipid nanotube surface in presence of Mg2+ | Descriptor: | MAGNESIUM ION, Synaptosomal-associated protein 25, Synaptotagmin-1, ... | Authors: | Grushin, K, Wang, J, Coleman, J, Rothman, J, Sindelar, C, Krishnakumar, S. | Deposit date: | 2018-10-19 | Release date: | 2019-04-24 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (10.4 Å) | Cite: | Structural basis for the clamping and Ca2+activation of SNARE-mediated fusion by synaptotagmin. Nat Commun, 10, 2019
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4U2P
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![BU of 4u2p by Molmil](/molmil-images/mine/4u2p) | |
4U2Q
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![BU of 4u2q by Molmil](/molmil-images/mine/4u2q) | Full-length AMPA subtype ionotropic glutamate receptor GluA2 in complex with partial agonist kainate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, Glutamate receptor 2 | Authors: | Duerr, K.L, Chen, L, Gouaux, E. | Deposit date: | 2014-07-17 | Release date: | 2014-08-20 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.5247 Å) | Cite: | Structure and Dynamics of AMPA Receptor GluA2 in Resting, Pre-Open, and Desensitized States. Cell, 158, 2014
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1UNN
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![BU of 1unn by Molmil](/molmil-images/mine/1unn) | |
5XPT
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![BU of 5xpt by Molmil](/molmil-images/mine/5xpt) | |
1WVJ
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![BU of 1wvj by Molmil](/molmil-images/mine/1wvj) | Exploring the GluR2 ligand-binding core in complex with the bicyclic AMPA analogue (S)-4-AHCP | Descriptor: | 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE, GLYCEROL, SULFATE ION, ... | Authors: | Nielsen, B.B, Pickering, D.S, Greenwood, J.R, Brehm, L, Gajhede, M, Schousboe, A, Kastrup, J.S. | Deposit date: | 2004-12-15 | Release date: | 2005-04-26 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Exploring the GluR2 ligand-binding core in complex with the bicyclical AMPA analogue (S)-4-AHCP FEBS J., 272, 2005
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1XGJ
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![BU of 1xgj by Molmil](/molmil-images/mine/1xgj) | AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-phenylsulfamoyl)-thiophene-2-carboxylic acid | Descriptor: | 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID, Beta-lactamase | Authors: | Tondi, D, Morandi, F, Bonnet, R, Costi, M.P, Shoichet, B.K. | Deposit date: | 2004-09-17 | Release date: | 2005-05-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture. J.Am.Chem.Soc., 127, 2005
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