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7PP1
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BU of 7pp1 by Molmil
Crystal structure of the P2Y12 receptor in complex with the inverse agonist selatogrel.
分子名称: CHOLESTEROL, P2Y purinoceptor 12,Soluble cytochrome b562,P2Y purinoceptor 12, Selatogrel
著者Mac Sweeney, A, Tidten-Luksch, N.
登録日2021-09-13
公開日2022-11-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Inverse agonist efficacy of selatogrel blunts constitutive P2Y12 receptor signaling by inducing the inactive receptor conformation.
Biochem Pharmacol, 206, 2022
6I4A
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BU of 6i4a by Molmil
Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide
分子名称: (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
登録日2018-11-09
公開日2019-12-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.251 Å)
主引用文献Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I46
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BU of 6i46 by Molmil
Structure of P. aeruginosa LpxC with compound 8: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-2-oxooxazol-3(2H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
分子名称: (2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, GLYCEROL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
登録日2018-11-09
公開日2019-12-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I48
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BU of 6i48 by Molmil
Structure of P. aeruginosa LpxC with compound 12: (2R)-4-(6-(2-Fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
分子名称: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
登録日2018-11-09
公開日2019-12-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.196 Å)
主引用文献Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I47
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BU of 6i47 by Molmil
Structure of P. aeruginosa LpxC with compound 10: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-1-oxoisoindolin-2-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
分子名称: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, (2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
登録日2018-11-09
公開日2019-12-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I49
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BU of 6i49 by Molmil
Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide
分子名称: (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
著者Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
登録日2018-11-09
公開日2019-12-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
4GCX
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BU of 4gcx by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-07-31
公開日2012-08-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4HSH
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BU of 4hsh by Molmil
tRNA-guanine transglycosylase Y106F, V233G mutant in complex with queuine
分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-10-30
公開日2012-11-28
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4H7Z
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BU of 4h7z by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with guanine
分子名称: GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ...
著者Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-09-21
公開日2012-10-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4H6E
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BU of 4h6e by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant apo structure
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-09-19
公開日2012-11-07
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4GD0
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BU of 4gd0 by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-07-31
公開日2012-08-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4HQV
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BU of 4hqv by Molmil
tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine
分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-10-26
公開日2012-11-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4HVX
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BU of 4hvx by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with queuine
分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G.
登録日2012-11-07
公開日2012-12-26
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
4E2V
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BU of 4e2v by Molmil
tRNA-guanine transglycosylase Y106F, C158V mutant in complex with preQ1
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Schmidt, I, Reuter, K, Klebe, G, Heine, A, Tidten, N.
登録日2012-03-09
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.18 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
2NQZ
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BU of 2nqz by Molmil
Trna-guanine transglycosylase (TGT) mutant in complex with 7-deaza-7-aminomethyl-guanine
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2006-11-01
公開日2007-11-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
2NSO
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BU of 2nso by Molmil
Trna-gunanine-transglycosylase (TGT) mutant Y106F, C158V, A232S, V233G- APO-Structure
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2006-11-06
公開日2007-12-04
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
3BLL
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BU of 3bll by Molmil
TGT mutant in complex with Boc-preQ1
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-11
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
3BLO
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BU of 3blo by Molmil
TGT mutant in complex with queuine
分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-11
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
3BLD
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BU of 3bld by Molmil
tRNA guanine transglycosylase V233G mutant preQ1 complex structure
分子名称: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-11
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
3BL3
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BU of 3bl3 by Molmil
tRNA guanine transglycosylase V233G mutant apo structure
分子名称: GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION
著者Tidten, N, Heine, A, Reuter, K, Klebe, G.
登録日2007-12-10
公開日2008-12-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor
Plos One, 8, 2013
4FIC
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BU of 4fic by Molmil
Kinase domain of cSrc in complex with a hinge region-binding fragment
分子名称: 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine, Proto-oncogene tyrosine-protein kinase Src
著者Richters, A, Rauh, D.
登録日2012-06-08
公開日2013-04-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.
Acs Chem.Biol., 8, 2013
4GLX
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BU of 4glx by Molmil
DNA ligase A in complex with inhibitor
分子名称: 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide, DNA (26-MER), DNA (5'-D(*AP*CP*AP*AP*TP*TP*GP*CP*GP*AP*CP*CP*C)-3'), ...
著者Prade, L, Lange, R, Tidten-Luksch, N, Chambovey, A.
登録日2012-08-15
公開日2012-10-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity.
Bioorg.Med.Chem.Lett., 22, 2012
4GLW
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BU of 4glw by Molmil
DNA ligase A in complex with inhibitor
分子名称: 7-methoxy-6-methylpteridine-2,4-diamine, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, ...
著者Prade, L, Lange, R, Tidten-Luksch, N, Chambovey, A.
登録日2012-08-15
公開日2012-10-10
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity.
Bioorg.Med.Chem.Lett., 22, 2012

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