7N5R
 
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, ... | | 著者 | Dougan, D.R, Lawson, J.D. | | 登録日 | 2021-06-06 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N7U
 | | Crystal Structure of SARS-CoV-2 NendoU in complex with LIZA-7 | | 分子名称: | 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione, Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-06-11 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
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7N7R
 | | Crystal Structure of SARS-CoV-2 NendoU in complex with Z2472938267 | | 分子名称: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-06-11 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
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7N7Y
 | | Crystal Structure of SARS-CoV-2 NendoU in complex with Z18197050 | | 分子名称: | Uridylate-specific endoribonuclease, methyl 4-sulfamoylbenzoate | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-06-11 | | 公開日 | 2021-09-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 51, 2023
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8EQI
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6XJ5
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7PMO
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | 登録日 | 2021-09-02 | | 公開日 | 2022-02-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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8F54
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8F2U
 | | Human CCC complex | | 分子名称: | COMM domain-containing protein 1, COMM domain-containing protein 10, COMM domain-containing protein 2, ... | | 著者 | Healy, M.D, McNally, K.E, Butkovic, R, Chilton, M, Kato, K, Sacharz, J, McConville, C, Moody, E.R.R, Shaw, S, Planelles-Herrero, V.J, Kadapalakere, S.Y, Ross, J, Borucu, U, Palmer, C.S, Chen, K, Croll, T.I, Hall, R.J, Caruana, N.J, Ghai, R, Nguyen, T.H.D, Heesom, K.J, Saitoh, S, Berger, I, Berger-Schaffitzel, C, Williams, T.A, Stroud, D.A, Derivery, E, Collins, B.M, Cullen, P.J. | | 登録日 | 2022-11-08 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.53 Å) | | 主引用文献 | Structure of the endosomal Commander complex linked to Ritscher-Schinzel syndrome.
Cell, 186, 2023
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8F4X
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7N41
 | | Crystal structure of TagA with UDP-ManNAc | | 分子名称: | (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase | | 著者 | Martinez, O.E, Cascio, D, Clubb, R.T. | | 登録日 | 2021-06-03 | | 公開日 | 2021-12-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA.
J.Biol.Chem., 298, 2021
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7NFP
 | | A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I17K | | 分子名称: | CC-Type2-(LaId)4-I17K, GLYCEROL | | 著者 | Burton, A.J, Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | 登録日 | 2021-02-07 | | 公開日 | 2022-03-02 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
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7PKK
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2R,4R)-1-cyclopropylcarbonyl-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-25 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7PH4
 | | AMP-PNP bound nanodisc reconstituted MsbA with nanobodies, spin-labeled at position T68C | | 分子名称: | (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione, ATP-dependent lipid A-core flippase, DODECYL-BETA-D-MALTOSIDE, ... | | 著者 | Parey, K, Januliene, D, Galazzo, L, Meier, G, Vecchis, D, Striednig, B, Hilbi, H, Schaefer, L.V, Kuprov, I, Bordignon, E, Seeger, M.A, Moeller, A. | | 登録日 | 2021-08-16 | | 公開日 | 2022-08-24 | | 最終更新日 | 2022-10-26 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | The ABC transporter MsbA adopts the wide inward-open conformation in E. coli cells.
Sci Adv, 8, 2022
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7PK8
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-25 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7PHN
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-17 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7PJG
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-24 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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8P2W
 | | Structure of human SIT1 (focussed map / refinement) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Sodium- and chloride-dependent transporter XTRP3 | | 著者 | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | 登録日 | 2023-05-16 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (3.76 Å) | | 主引用文献 | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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8P2Z
 | | Structure of human SIT1 bound to L-pipecolate (focussed map / refinement) | | 分子名称: | (2S)-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Li, H.Z, Pike, A.C.W, Chi, G, Hansen, J.S, Lee, S.G, Rodstrom, K.E.J, Bushell, S.R, Speedman, D, Evans, A, Wang, D, He, D, Shrestha, L, Nasrallah, C, Chalk, R, Moreira, T, MacLean, E.M, Marsden, B, Bountra, C, Burgess-Brown, N.A, Dafforn, T.R, Carpenter, E.P, Sauer, D.B. | | 登録日 | 2023-05-16 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Structure and function of the SIT1 proline transporter in complex with the COVID-19 receptor ACE2.
Nat Commun, 15, 2024
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7PHJ
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-17 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7PJ2
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2R,4R)-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-23 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7PKM
 | | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | | 分子名称: | (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[2-methyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | | 登録日 | 2021-08-25 | | 公開日 | 2022-09-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria
To Be Published
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7SOF
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7N8T
 | | Crystal Structure of AMP-bound Human JNK2 | | 分子名称: | ADENOSINE MONOPHOSPHATE, HEXAETHYLENE GLYCOL, Mitogen-activated protein kinase 9 | | 著者 | Li, L, Gurbani, D, Westover, K.D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
J.Med.Chem., 66, 2023
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4UOM
 | | Electron Cryo-microscopy of Venezuelan Equine Encephalitis Virus TC- 83 in complex with neutralizing antibody Fab F5 | | 分子名称: | FAB FRAGMENT HEAVY CHAIN, FAB FRAGMENT LIGHT CHAIN | | 著者 | Porta, J, Jose, J, Roehrig, J.T, Blair, C.D, Kuhn, R.J, Rossmann, M.G. | | 登録日 | 2014-06-05 | | 公開日 | 2014-10-15 | | 最終更新日 | 2017-08-23 | | 実験手法 | ELECTRON MICROSCOPY (17 Å) | | 主引用文献 | Locking and Blocking the Viral Landscape of an Alphavirus with Neutralizing Antibodies.
J.Virol., 88, 2014
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