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6G3R
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BU of 6g3r by Molmil
Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Structure one of two TEW-HSP70 structures deposited.
Descriptor: 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ...
Authors:Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A.
Deposit date:2018-03-26
Release date:2018-10-17
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
6G3S
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BU of 6g3s by Molmil
Structure of tellurium-centred Anderson-Evans polyoxotungstate (TEW) bound to the nucleotide binding domain of HSP70. Second structure of two TEW-HSP70 structures deposited.
Descriptor: 6-tungstotellurate(VI), ADENOSINE-5'-DIPHOSPHATE, Heat shock 70 kDa protein 1A, ...
Authors:Mac Sweeney, A, Chambovey, A, Wicki, M, Mueller, M, Artico, N, Lange, R, Bijelic, A, Breibeck, J, Rompel, A.
Deposit date:2018-03-26
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
9EZJ
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BU of 9ezj by Molmil
Apo human TDO in complex with a bound inhibitor (Cpd-4)
Descriptor: Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
Authors:Wicki, M, Mac Sweeney, A.
Deposit date:2024-04-12
Release date:2024-06-05
Method:X-RAY DIFFRACTION (2.612 Å)
Cite:Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
To Be Published
8R5R
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BU of 8r5r by Molmil
Structure of apo TDO with a bound inhibitor
Descriptor: 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan
Authors:Wicki, M, Mac Sweeney, A.
Deposit date:2023-11-17
Release date:2024-01-17
Method:X-RAY DIFFRACTION (3.078 Å)
Cite:Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
8QV7
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BU of 8qv7 by Molmil
Crystal structure of human TDO with alpha-methyl-L-tryptophan
Descriptor: GLYCEROL, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan
Authors:Wicki, M, Mac Sweeney, A.
Deposit date:2023-10-17
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
8R5Q
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BU of 8r5q by Molmil
Structure of apo TDO with a bound inhibitor
Descriptor: 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline, Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan
Authors:Wicki, M, Mac Sweeney, A.
Deposit date:2023-11-17
Release date:2024-01-17
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Biorxiv, 2024
7GS3
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BU of 7gs3 by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-26
Descriptor: (6-phenylpyridin-3-yl)methanamine, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GS5
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BU of 7gs5 by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-28
Descriptor: (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRZ
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BU of 7grz by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-22
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GS2
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BU of 7gs2 by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-25
Descriptor: 3-(pyridin-3-yl)benzoic acid, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRH
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BU of 7grh by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-4
Descriptor: 3C-like proteinase nsp5, 5-chloropyridin-3-ol, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GS6
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BU of 7gs6 by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-29
Descriptor: (3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRP
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BU of 7grp by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-12
Descriptor: 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine, 3C-like proteinase nsp5, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRK
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BU of 7grk by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-7
Descriptor: (6-fluoro-2H,4H-1,3-benzodioxin-8-yl)methanol, 3C-like proteinase nsp5, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRG
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BU of 7grg by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-3
Descriptor: 3,5-dichloropyridin-4-amine, 3C-like proteinase nsp5, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRT
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BU of 7grt by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-16
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRI
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BU of 7gri by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-5
Descriptor: (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRR
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BU of 7grr by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-14
Descriptor: 3C-like proteinase nsp5, 5-(3-cyclohexylprop-1-yn-1-yl)pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRL
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BU of 7grl by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-8
Descriptor: 3C-like proteinase nsp5, 4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRY
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BU of 7gry by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-21
Descriptor: 1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione, 3C-like proteinase nsp5, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRO
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BU of 7gro by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-11
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GS4
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BU of 7gs4 by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-27
Descriptor: 3C-like proteinase nsp5, 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRQ
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BU of 7grq by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-13
Descriptor: 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRE
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BU of 7gre by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-1
Descriptor: 3C-like proteinase nsp5, 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine, CHLORIDE ION, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.M.
Deposit date:2023-11-14
Release date:2024-02-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7GRN
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BU of 7grn by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with cpd-10
Descriptor: 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
Authors:Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
Deposit date:2023-11-14
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024

 

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