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PDB: 17 件
7E9I
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BU of 7e9i by Molmil
Crystal structure of a class I PreQ1 riboswitch aptamer (wild-type) complexed with a cognate ligand-derived photoaffinity probe
分子名称: 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one, 33-mer RNA, SULFATE ION
著者Numata, T, Schneekloth, J.S.
登録日2021-03-04
公開日2021-11-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献A chemical probe based on the PreQ 1 metabolite enables transcriptome-wide mapping of binding sites.
Nat Commun, 12, 2021
7E9E
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BU of 7e9e by Molmil
Crystal structure of a class I PreQ1 riboswitch aptamer (ab13-14) complexed with a cognate ligand-derived photoaffinity probe
分子名称: 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one, 33-mer RNA, MAGNESIUM ION, ...
著者Numata, T, Schneekloth, J.S.
登録日2021-03-04
公開日2021-11-17
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献A chemical probe based on the PreQ 1 metabolite enables transcriptome-wide mapping of binding sites.
Nat Commun, 12, 2021
8YAN
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BU of 8yan by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound
分子名称: RNA (33-MER), ~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine
著者Numata, T, Schneekloth, J.S.
登録日2024-02-09
公開日2024-09-11
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Mechanistic Analysis of Riboswitch Ligand Interactions Provides Insights into Pharmacological Control over Gene Expression.
Biorxiv, 2024
8YAM
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BU of 8yam by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound
分子名称: 2-[2-(dimethylamino)ethoxy]xanthen-9-one, RNA (33-MER)
著者Numata, T, Parmar, S, Schneekloth, J.S.
登録日2024-02-09
公開日2024-09-11
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Mechanistic Analysis of Riboswitch Ligand Interactions Provides Insights into Pharmacological Control over Gene Expression.
Biorxiv, 2024
6VAR
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BU of 6var by Molmil
61 nt human Hepatitis B virus epsilon pre-genomic RNA
分子名称: RNA (61-MER)
著者LeBlanc, R.M, Kasprzak, W.K, Longhini, A.P, Abulwerdi, F, Ginocchio, S, Shields, B, Nyman, J, Svirydava, M, Del Vecchio, C, Ivanic, J, Schneekloth, J.S, Dayie, T.K, Shapiro, B.A, Le Grice, S.F.J.
登録日2019-12-17
公開日2020-12-30
最終更新日2024-05-15
実験手法SOLUTION NMR, SOLUTION SCATTERING
主引用文献Structural insights of the conserved "priming loop" of hepatitis B virus pre-genomic RNA.
J.Biomol.Struct.Dyn., 2021
6E1V
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BU of 6e1v by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 3: 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
分子名称: 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine, RNA (33-MER)
著者Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
登録日2018-07-10
公開日2019-04-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
6E1S
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BU of 6e1s by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 1: 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
分子名称: 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine, RNA (33-MER)
著者Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
登録日2018-07-10
公開日2019-04-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
6E1T
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BU of 6e1t by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 1: 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine, MAGNESIUM ION, ...
著者Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
登録日2018-07-10
公開日2019-04-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
6E1W
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BU of 6e1w by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with PreQ1
分子名称: 2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ACETATE ION, MAGNESIUM ION, ...
著者Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
登録日2018-07-10
公開日2019-04-10
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
6E1U
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BU of 6e1u by Molmil
Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound 2: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
分子名称: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine, MAGNESIUM ION, RNA (33-MER)
著者Numata, T, Connelly, C.M, Schneekloth, J.S, Ferre-D'Amare, A.R.
登録日2018-07-10
公開日2019-04-10
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Synthetic ligands for PreQ1riboswitches provide structural and mechanistic insights into targeting RNA tertiary structure.
Nat Commun, 10, 2019
5F6D
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BU of 5f6d by Molmil
Crystal structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 6
分子名称: 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide, SUMO-conjugating enzyme UBC9
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-05
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.553 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6W
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Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol)
分子名称: 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-07
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.699 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6V
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BU of 5f6v by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen)
分子名称: 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-07
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.492 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6X
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BU of 5f6x by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen)
分子名称: 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-07
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6E
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BU of 5f6e by Molmil
Crystal Structure of human Ubc9 (K48A/K49A/E54A)
分子名称: 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-05
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6U
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BU of 5f6u by Molmil
Crystal Structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 8 (JSS190B146)
分子名称: SUMO-conjugating enzyme UBC9, ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-07
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.552 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6Y
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BU of 5f6y by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole)
分子名称: 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9
著者Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
登録日2015-12-07
公開日2016-04-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016

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