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PDB: 2033 results

5RGY
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BU of 5rgy by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-15
Release date:2020-05-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.976 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RL1
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BU of 5rl1 by Molmil
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-08-05
Release date:2020-12-02
Last modified:2021-07-07
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published
5R4H
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BU of 5r4h by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000287a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ...
Authors:Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:PanDDA analysis group deposition
To Be Published
5RLG
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BU of 5rlg by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19739650
Descriptor: (2S)-2-(4-cyanophenoxy)propanamide, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLR
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BU of 5rlr by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694
Descriptor: (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RM4
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BU of 5rm4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1639162606
Descriptor: 2-fluoro-N,3-dimethylbenzene-1-sulfonamide, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMJ
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BU of 5rmj by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z68299550
Descriptor: 3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLO
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BU of 5rlo by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1454310449
Descriptor: Helicase, N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.097 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RM6
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BU of 5rm6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z396380540
Descriptor: Helicase, PHOSPHATE ION, ZINC ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.128 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RL6
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BU of 5rl6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z198195770
Descriptor: Helicase, N-[3-(carbamoylamino)phenyl]acetamide, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.921 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLY
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BU of 5rly by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2027049478
Descriptor: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.434 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMF
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BU of 5rmf by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z54226006
Descriptor: (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5R4G
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BU of 5r4g by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000621a
Descriptor: 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF
Authors:Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:PanDDA analysis group deposition
To Be Published
5RL9
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BU of 5rl9 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1703168683
Descriptor: 1-(3-fluoro-4-methylphenyl)methanesulfonamide, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.788 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLS
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BU of 5rls by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z59181945
Descriptor: Helicase, N-hydroxyquinoline-2-carboxamide, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.278 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMD
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BU of 5rmd by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z57614330
Descriptor: Helicase, N-ethyl-4-[(methylsulfonyl)amino]benzamide, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5ROB
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BU of 5rob by Molmil
PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase
Descriptor: Helicase, PHOSPHATE ION, ZINC ION
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-22
Release date:2021-03-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:PanDDA analysis group deposition of ground-state model
To Be Published
5R4M
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BU of 5r4m by Molmil
PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000513a
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ...
Authors:Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2020-02-24
Release date:2020-04-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.11 Å)
Cite:PanDDA analysis group deposition
To Be Published
5RH3
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BU of 5rh3 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649)
Descriptor: (2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-15
Release date:2020-05-27
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RLM
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BU of 5rlm by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1650168321
Descriptor: Helicase, N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.858 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RM3
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BU of 5rm3 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474
Descriptor: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMG
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BU of 5rmg by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722
Descriptor: 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.115 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RH5
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BU of 5rh5 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-15
Release date:2020-05-27
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5RLD
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BU of 5rld by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19735981
Descriptor: 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.233 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLZ
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BU of 5rlz by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2293643386
Descriptor: (3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid, Helicase, PHOSPHATE ION, ...
Authors:Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
Deposit date:2020-09-16
Release date:2020-09-30
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021

225946

数据于2024-10-09公开中

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