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8WHZ
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BU of 8whz by Molmil
BA.2.86 RBD in complex with hACE2 (local refinement)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Processed angiotensin-converting enzyme 2, ...
Authors:Yue, C, Liu, P.
Deposit date:2023-09-23
Release date:2024-06-26
Last modified:2024-08-21
Method:ELECTRON MICROSCOPY (3.93 Å)
Cite:Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
9ATE
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BU of 9ate by Molmil
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
8YRH
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BU of 8yrh by Molmil
Complex of SARS-CoV-2 main protease and Rosmarinic acid
Descriptor: (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid, 3C-like proteinase nsp5
Authors:Wang, Q.S, Li, Q.H.
Deposit date:2024-03-21
Release date:2024-07-03
Method:X-RAY DIFFRACTION (1.841 Å)
Cite:Structural basis of rosmarinic acid inhibitory mechanism on SARS-CoV-2 main protease.
Biochem.Biophys.Res.Commun., 724, 2024
9AT0
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BU of 9at0 by Molmil
Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer)
Descriptor: (1R,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, (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: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 (1.85 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9AT4
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BU of 9at4 by Molmil
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
9ATA
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BU of 9ata by Molmil
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
8X56
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BU of 8x56 by Molmil
BA.2.86 Spike Trimer with T356K mutation (1 RBD up)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Yue, C, Liu, P.
Deposit date:2023-11-16
Release date:2024-06-26
Last modified:2024-08-14
Method:ELECTRON MICROSCOPY (3.93 Å)
Cite:Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
8XFZ
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BU of 8xfz by Molmil
The structure of HLA-A/L1-2
Descriptor: Beta-2-microglobulin, HLA class I heavy chain, Major capsid protein L1
Authors:Zhang, J.N, Yue, C, Liu, J.
Deposit date:2023-12-14
Release date:2024-07-10
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Uncommon P1 Anchor-featured Viral T Cell Epitope Preference within HLA-A*2601 and HLA-A*0101 Individuals.
Immunohorizons, 8, 2024
8XKC
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BU of 8xkc by Molmil
The structure of HLA-A/Pep16
Descriptor: Beta-2-microglobulin, HLA class I heavy chain, Spike protein S1
Authors:Zhang, J.N, Yue, C, Liu, J.
Deposit date:2023-12-23
Release date:2024-07-10
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Uncommon P1 Anchor-featured Viral T Cell Epitope Preference within HLA-A*2601 and HLA-A*0101 Individuals.
Immunohorizons, 8, 2024
8XES
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BU of 8xes by Molmil
The structure of HLA-A/L1-1
Descriptor: Beta-2-microglobulin, HLA class I heavy chain, Major capsid protein L1
Authors:Zhang, J.N, Yue, C, Liu, J.
Deposit date:2023-12-12
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Uncommon P1 Anchor-featured Viral T Cell Epitope Preference within HLA-A*2601 and HLA-A*0101 Individuals.
Immunohorizons, 8, 2024
8WHU
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BU of 8whu by Molmil
Spike Trimer of BA.2.86 in complex with two hACE2s
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Processed angiotensin-converting enzyme 2, ...
Authors:Yue, C, Liu, P.
Deposit date:2023-09-23
Release date:2024-07-03
Last modified:2024-08-21
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
9ASZ
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BU of 9asz by Molmil
Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor
Descriptor: (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: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 (1.95 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
8XKI
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BU of 8xki by Molmil
A neutralizing nanobody VHH60 against wt SARS-CoV-2
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:Lu, Y, Guo, H, Ji, X, Yang, H.
Deposit date:2023-12-23
Release date:2024-07-10
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:A broad neutralizing nanobody against SARS-CoV-2 engineered from an approved drug.
Cell Death Dis, 15, 2024
9FJK
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BU of 9fjk by Molmil
Omicron BA.1 Spike protein with neutralizing NTD specific mAb K501SP6
Descriptor: K501SP6 Fv Heavy Chain, K501SP6 Fv Light Chain, Spike glycoprotein,Fibritin
Authors:Bjoernsson, K.H, Walker, M.R, Raghavan, S.S.R, Ward, A.B, Barfod, L.K.
Deposit date:2024-05-31
Release date:2024-08-14
Method:ELECTRON MICROSCOPY (2.84 Å)
Cite:Omicron BA.1 Spike protein with neutralizing NTD specific mAb K501SP6
To Be Published
8WHW
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BU of 8whw by Molmil
Spike Trimer of BA.2.86 with single RBD up
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Yue, C, Liu, P.
Deposit date:2023-09-23
Release date:2024-07-03
Last modified:2024-08-21
Method:ELECTRON MICROSCOPY (3.85 Å)
Cite:Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
9ASY
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BU of 9asy by Molmil
Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)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-chlorophenyl)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 (1.8 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
8XK2
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BU of 8xk2 by Molmil
A neutralizing nanobody VHH60 against wt SARS-CoV-2
Descriptor: Spike protein S1, VHH60 nanobody
Authors:Lu, Y, Guo, H, Ji, X, Yang, H.
Deposit date:2023-12-22
Release date:2024-07-10
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:A broad neutralizing nanobody against SARS-CoV-2 engineered from an approved drug.
Cell Death Dis, 15, 2024
9AT7
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BU of 9at7 by Molmil
Crystal structure of SARS-CoV-2 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-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-[(2,2-difluoro-2H-1,3-benzodioxol-5-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 (1.7 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
8WHV
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BU of 8whv by Molmil
Spike Trimer of BA.2.86 with three RBDs down
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Yue, C, Liu, P.
Deposit date:2023-09-23
Release date:2024-07-03
Last modified:2024-08-21
Method:ELECTRON MICROSCOPY (3.32 Å)
Cite:Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
8XUS
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BU of 8xus by Molmil
JN.1 Spike Trimer in complex with heparan sulfate
Descriptor: 2-O-sulfo-beta-L-altropyranuronic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein
Authors:Yue, C, Liu, P.
Deposit date:2024-01-14
Release date:2024-07-03
Last modified:2024-08-14
Method:ELECTRON MICROSCOPY (3.18 Å)
Cite:Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity.
Natl Sci Rev, 11, 2024
9ATS
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BU of 9ats by Molmil
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
8XG2
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BU of 8xg2 by Molmil
The structure of HLA-A/Pep14
Descriptor: Beta-2-microglobulin, HLA class I heavy chain, Spike protein S1
Authors:Zhang, J.N, Yue, C, Liu, J.
Deposit date:2023-12-14
Release date:2024-07-10
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Uncommon P1 Anchor-featured Viral T Cell Epitope Preference within HLA-A*2601 and HLA-A*0101 Individuals.
Immunohorizons, 8, 2024
9AT6
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BU of 9at6 by Molmil
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
9ATJ
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BU of 9atj by Molmil
Crystal structure of MERS 3CL protease in complex with a m-chlorobenzyl 2-pyrrolidone inhibitor
Descriptor: (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)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-chlorophenyl)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 (1.4 Å)
Cite:Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 67, 2024
9ASW
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BU of 9asw by Molmil
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

224004

数据于2024-08-21公开中

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