6MJP
| LptB(E163Q)FGC from Vibrio cholerae | Descriptor: | 2-(2-ETHOXYETHOXY)ETHANOL, 6-cyclohexylhexyl beta-D-glucopyranoside, ABC transporter ATP-binding protein, ... | Authors: | Owens, T.W, Kahne, D, Kruse, A.C. | Deposit date: | 2018-09-21 | Release date: | 2019-03-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural basis of unidirectional export of lipopolysaccharide to the cell surface. Nature, 567, 2019
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6MIT
| LptBFGC from Enterobacter cloacae | Descriptor: | CHLORIDE ION, LPS export ABC transporter permease LptF, Lipopolysaccharide export system ATP-binding protein, ... | Authors: | Owens, T.W, Kahne, D, Kruse, A.C. | Deposit date: | 2018-09-20 | Release date: | 2019-03-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of unidirectional export of lipopolysaccharide to the cell surface. Nature, 567, 2019
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6U0O
| Crystal structure of a peptidoglycan release complex, SagB-SpdC, in lipidic cubic phase | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(2-ETHOXYETHOXY)ETHANOL, CITRATE ANION, ... | Authors: | Owens, T.W, Schaefer, K, Kahne, D, Walker, S. | Deposit date: | 2019-08-14 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and reconstitution of a hydrolase complex that may release peptidoglycan from the membrane after polymerization. Nat Microbiol, 6, 2021
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6MBN
| LptB E163Q in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, Lipopolysaccharide export system ATP-binding protein LptB, ... | Authors: | Owens, T.W, Ruiz, N, Kahne, D. | Deposit date: | 2018-08-30 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.957 Å) | Cite: | Combining Mutations That Inhibit Two Distinct Steps of the ATP Hydrolysis Cycle Restores Wild-Type Function in the Lipopolysaccharide Transporter and Shows that ATP Binding Triggers Transport. Mbio, 10, 2019
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6MPT
| TagT bound to LI-WTA | Descriptor: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose, CHLORIDE ION, Polyisoprenyl-teichoic acid--peptidoglycan teichoic acid transferase TagT | Authors: | Owens, T.W, Schaefer, K, Kahne, D, Walker, S. | Deposit date: | 2018-10-08 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus. J. Am. Chem. Soc., 140, 2018
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6MPS
| TagT bound to LIIa-WTA | Descriptor: | 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Owens, T.W, Schaefer, K, Kahne, D, Walker, S. | Deposit date: | 2018-10-08 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Substrate Preferences Establish the Order of Cell Wall Assembly in Staphylococcus aureus. J. Am. Chem. Soc., 140, 2018
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5N6W
| Retinoschisin R141H Mutant | Descriptor: | Retinoschisin | Authors: | Ramsay, E.P, Collins, R.F, Owens, T.W, Siebert, C.A, Jones, R.P.O, Roseman, A, Wang, T, Baldock, C. | Deposit date: | 2017-02-16 | Release date: | 2017-04-12 | Last modified: | 2017-08-30 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structural analysis of X-linked retinoschisis mutations reveals distinct classes which differentially effect retinoschisin function Human Molecular Genetics, 25, 2016
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6P26
| Escherichia coli tRNA synthetase in complex with compound 1 | Descriptor: | N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-05-21 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.16 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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6P24
| Escherichia coli tRNA synthetase | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-05-20 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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6OZ5
| Escherichia coli tRNA synthetase in complex with compound 3 | Descriptor: | 1,2-ETHANEDIOL, 2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-05-15 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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6P8T
| Acinetobacter baumannii tRNA synthetase in complex with compound 1 | Descriptor: | MAGNESIUM ION, N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine, Phenylalanine--tRNA ligase alpha subunit, ... | Authors: | Kahne, D, Baidin, V, Owens, T.W. | Deposit date: | 2019-06-07 | Release date: | 2020-11-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Simple Secondary Amines Inhibit Growth of Gram-Negative Bacteria through Highly Selective Binding to Phenylalanyl-tRNA Synthetase. J.Am.Chem.Soc., 143, 2021
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6B89
| E. coli LptB in complex with ADP and novobiocin | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Lipopolysaccharide export system ATP-binding protein LptB, MAGNESIUM ION, ... | Authors: | May, J.M, Lazarus, M.B, Sherman, D.J, Owens, T.W, Mandler, M.D, Kahne, D.K. | Deposit date: | 2017-10-05 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport. J. Am. Chem. Soc., 139, 2017
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6B8B
| E. coli LptB in complex with ADP and a novobiocin derivative | Descriptor: | (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Lipopolysaccharide export system ATP-binding protein LptB, ... | Authors: | Mandler, M.D, Owens, T.W, Lazarus, M.B, May, J.M, Kahne, D.K. | Deposit date: | 2017-10-06 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport. J. Am. Chem. Soc., 139, 2017
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5S1W
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z838838708 | Descriptor: | N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.135 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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5S2F
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329 | Descriptor: | N-phenyl-N'-pyridin-3-ylurea, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.186 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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5S2U
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z85956652 | Descriptor: | N-(3-chloro-2-methylphenyl)glycinamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.034 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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5S3A
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518 | Descriptor: | 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.178 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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5S3G
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096 | Descriptor: | N-[(4-phenyloxan-4-yl)methyl]acetamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.14 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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5S3X
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0136 | Descriptor: | (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.13 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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5S4E
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688 | Descriptor: | 1H-imidazole-5-carbonitrile, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.07 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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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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7KDT
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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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7KQO
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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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