7OAN
 
 | | Nanobody C5 bound to Spike | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | 著者 | Naismith, J.H, Weckener, M. | | 登録日 | 2021-04-19 | | 公開日 | 2021-08-11 | | 最終更新日 | 2021-10-06 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | A potent SARS-CoV-2 neutralising nanobody shows therapeutic efficacy in the Syrian golden hamster model of COVID-19.
Nat Commun, 12, 2021
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7OG3
 | | IRED-88 | | 分子名称: | NAD(P)-dependent oxidoreductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION | | 著者 | Faller, M, Koch, E. | | 登録日 | 2021-05-06 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.904 Å) | | 主引用文献 | Machine-Directed Evolution of an Imine Reductase for Activity and Stereoselectivity
Acs Catalysis, 2021
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7OA6
 | | Pseudo-atomic model for Hsp26 residues 63 to 214. Please be advised that the target map is not of sufficient resolution to unambiguously position backbone or side chain atoms. This model represents a likely fit. | | 分子名称: | Heat shock protein 26 | | 著者 | Muehlhofer, M, Peters, C, Kriehuber, T, Kreuzeder, M, Kazman, P, Rodina, N, Reif, B, Haslbeck, M, Weinkauf, S, Buchner, J. | | 登録日 | 2021-04-19 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (7.8 Å) | | 主引用文献 | Phosphorylation activates the yeast small heat shock protein Hsp26 by weakening domain contacts in the oligomer ensemble.
Nat Commun, 12, 2021
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6CBE
 | | Atomic structure of a rationally engineered gene delivery vector, AAV2.5 | | 分子名称: | Capsid protein VP1 | | 著者 | Burg, M, Rosebrough, C, Drouin, L, Bennett, A, Mietzsch, M, Chipman, P, McKenna, R, Sousa, D, Potter, M, Byrne, B, Kozyreva, O.G, Samulski, R.J, Agbandje-McKenna, M. | | 登録日 | 2018-02-02 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | ELECTRON MICROSCOPY (2.78 Å) | | 主引用文献 | Atomic structure of a rationally engineered gene delivery vector, AAV2.5.
J. Struct. Biol., 203, 2018
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6CHO
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | 分子名称: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-02-22 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6CKW
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | | 分子名称: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-03-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6D2L
 | | Crystal structure of human CARM1 with (S)-SKI-72 | | 分子名称: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | | 著者 | DONG, A, ZENG, H, WALKER, J.R, Hutchinson, A, Seitova, A, LUO, M, CAI, X.C, KE, W, WANG, J, SHI, C, ZHENG, W, LEE, J.P, IBANEZ, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | 登録日 | 2018-04-13 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
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6CHL
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | 分子名称: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-02-22 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6CHQ
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | | 分子名称: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-02-22 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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5V0Y
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6CHM
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6CEC
 | | Crystal structure of fragment 3-(3-Methoxy-2-quinoxalinyl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | 分子名称: | 3-(3-methoxyquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CEE
 | | Crystal structure of fragment 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | 分子名称: | 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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7NR3
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M. | | 登録日 | 2021-03-02 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR9
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7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A. | | 登録日 | 2021-03-03 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.766 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | O'Reilly, M, Cleasby, A. | | 登録日 | 2021-03-03 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.627 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NY7
 | | Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain in complex with ADP-ribose | | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, Histone macroH2A1.1 | | 著者 | Guberovic, I, Knobloch, G, Basquin, J, Buschbeck, M, Ladurner, A.G. | | 登録日 | 2021-03-21 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evolution of a histone variant involved in compartmental regulation of NAD metabolism.
Nat.Struct.Mol.Biol., 28, 2021
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7NY6
 | | Crystal structure of the Capsaspora owczarzaki macroH2A macrodomain | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Histone macroH2A1.1 | | 著者 | Knobloch, G, Guberovic, I, Basquin, J, Buschbeck, M, Ladurner, A.G. | | 登録日 | 2021-03-21 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Evolution of a histone variant involved in compartmental regulation of NAD metabolism.
Nat.Struct.Mol.Biol., 28, 2021
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7NSL
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6CED
 | | Crystal structure of fragment 3-(3-Methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | 分子名称: | 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CGZ
 | | Structure of the Quorum Quenching lactonase from Alicyclobacillus acidoterrestris bound to C6-AHL | | 分子名称: | 1,2-ETHANEDIOL, Beta-lactamase, COBALT (II) ION, ... | | 著者 | Bergonzi, C, Schwab, M, Naik, T, Daude, D, Chabriere, E, Elias, M. | | 登録日 | 2018-02-21 | | 公開日 | 2018-08-15 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural and Biochemical Characterization of AaL, a Quorum Quenching Lactonase with Unusual Kinetic Properties.
Sci Rep, 8, 2018
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6CE8
 | | Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | 分子名称: | (1,3-benzothiazol-2-yl)acetic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CEF
 | | Crystal structure of fragment 3-(1,3-Benzothiazol-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | 分子名称: | 3-(1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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6CEA
 | | Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | 分子名称: | 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | 著者 | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | 登録日 | 2018-02-11 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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