1CV7
 
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5MI7
 | | BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc | | Descriptor: | CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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5MI5
 | | BtGH84 mutant with covalent modification by MA3 in complex with PUGNAc | | Descriptor: | CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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5MI6
 | | BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G | | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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6VK9
 | | Cryo-EM structure of PilA-N/C from Geobacter sulfurreducens | | Descriptor: | Geopilin domain 1 protein, Geopilin domain 2 protein | | Authors: | Gu, Y, Srikanth, V, Malvankar, N.S, Samatey, F.A. | | Deposit date: | 2020-01-19 | | Release date: | 2021-07-07 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Geobacter pili reveals secretory rather than nanowire behaviour
Nature, 597, 2021
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8CE3
 | | Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with 3D fragment 2548 | | Descriptor: | (3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A, ... | | Authors: | Gilio, A.K, Darby, J.F, Wu, L, Davies, G.J. | | Deposit date: | 2023-02-01 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Modular 3-D Fragment Collection: Design, Synthesis and Screening
To Be Published
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7KQP
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form) | | Descriptor: | Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQW
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5MI4
 | | BtGH84 mutant with covalent modification by MA3 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2016-11-27 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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1BWF
 | | ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION | | Descriptor: | GLYCEROL, GLYCEROL KINASE, MAGNESIUM ION, ... | | Authors: | Bystrom, C.E, Pettigrew, D.W, Branchaud, B.P, Remington, S.J. | | Deposit date: | 1998-09-23 | | Release date: | 1999-05-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of Escherichia coli glycerol kinase variant S58-->W in complex with nonhydrolyzable ATP analogues reveal a putative active conformation of the enzyme as a result of domain motion.
Biochemistry, 38, 1999
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7KR0
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.77 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KR1
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 K) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-18 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7KQO
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1GLL
 | | ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION | | Descriptor: | GLYCEROL, GLYCEROL KINASE, MAGNESIUM ION, ... | | Authors: | Bystrom, C.E, Pettigrew, D.W, Branchaud, B.P, Remington, S.J. | | Deposit date: | 1998-09-24 | | Release date: | 1999-05-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of Escherichia coli glycerol kinase variant S58-->W in complex with nonhydrolyzable ATP analogues reveal a putative active conformation of the enzyme as a result of domain motion.
Biochemistry, 38, 1999
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1GLJ
 | | ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION | | Descriptor: | GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Bystrom, C.E, Pettigrew, D.W, Branchaud, B.P, Remington, S.J. | | Deposit date: | 1998-09-03 | | Release date: | 1999-05-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of Escherichia coli glycerol kinase variant S58-->W in complex with nonhydrolyzable ATP analogues reveal a putative active conformation of the enzyme as a result of domain motion.
Biochemistry, 38, 1999
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5REC
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559 | | Descriptor: | 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFR
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 | | Descriptor: | 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGJ
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425) | | Descriptor: | (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 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: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856 | | Descriptor: | 3C-like proteinase, 4-[(3-chlorophenyl)methyl]morpholine, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REY
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911 | | Descriptor: | 1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFS
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739 | | Descriptor: | 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RE8
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2737076969 | | Descriptor: | 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REN
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425 | | Descriptor: | 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REE
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426 | | Descriptor: | (2R,3R)-1-benzyl-2-methylpiperidin-3-ol, 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF4
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, pyridin-2-ol | | 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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