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1EM1
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BU of 1em1 by Molmil
X-RAY CRYSTAL STRUCTURE FOR HUMAN MANGANESE SUPEROXIDE DISMUTASE, Q143A
Descriptor: MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE, SULFATE ION
Authors:Leveque, V, Stroupe, M.E, Lepock, J.R, Cabelli, D.E, Tainer, J.A, Nick, H.S, Silverman, D.N.
Deposit date:2000-03-14
Release date:2000-03-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Multiple replacements of glutamine 143 in human manganese superoxide dismutase: effects on structure, stability, and catalysis.
Biochemistry, 39, 2000
4IH5
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BU of 4ih5 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH6
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BU of 4ih6 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
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BU of 4ih7 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 3-(3-tert-butylphenyl)pyridin-2(1H)-one, RNA-directed RNA polymerase, ZINC ION
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
2GDS
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BU of 2gds by Molmil
Interrupting the Hydrogen Bonding Network at the Active Site of Human Manganese Superoxide Dismutase
Descriptor: MANGANESE (II) ION, Superoxide dismutase
Authors:Perry, J.J.
Deposit date:2006-03-16
Release date:2006-03-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Interrupting the Hydrogen Bond Network at the Active Site of Human Manganese Superoxide Dismutase
J.Biol.Chem., 274, 1999
2GIR
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BU of 2gir by Molmil
Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-1 inhibitor
Descriptor: 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID, RNA-directed RNA polymerase
Authors:Harris, S.F.
Deposit date:2006-03-29
Release date:2007-04-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus.
J.Virol., 80, 2006
2GIQ
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BU of 2giq by Molmil
Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor
Descriptor: 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE, RNA-directed RNA polymerase
Authors:Harris, S.F.
Deposit date:2006-03-29
Release date:2007-04-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus.
J.Virol., 80, 2006
4MK7
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BU of 4mk7 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 2 (3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one)
Descriptor: 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MK8
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BU of 4mk8 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide)
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide, ...
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MKB
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BU of 4mkb by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide)
Descriptor: N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MK9
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BU of 4mk9 by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
Descriptor: GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
4MIB
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BU of 4mib by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide)
Descriptor: DIMETHYL SULFOXIDE, N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide, RNA-DIRECTED RNA POLYMERASE
Authors:Harris, S.F, Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4MIA
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BU of 4mia by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide)
Descriptor: N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide, RNA-directed RNA polymerase, ZINC ION
Authors:Harris, S.F, Villasenor, A.G.
Deposit date:2013-08-30
Release date:2014-05-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
J.Med.Chem., 57, 2014
4MKA
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BU of 4mka by Molmil
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 13 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide, ...
Authors:Harris, S.F, Wong, A.
Deposit date:2013-09-04
Release date:2013-10-09
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B.
J.Med.Chem., 56, 2013
3CJ5
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BU of 3cj5 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Descriptor: N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide, RNA-directed RNA polymerase
Authors:Hendle, j.
Deposit date:2008-03-12
Release date:2008-04-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ0
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BU of 3cj0 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
Descriptor: 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid, RNA-directed RNA polymerase
Authors:Kissinger, c.
Deposit date:2008-03-12
Release date:2008-04-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CIZ
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BU of 3ciz by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with small molecule fragments
Descriptor: 2-amino-5-bromobenzoic acid, RNA-directed RNA polymerase, ZINC ION
Authors:Hendle, j.
Deposit date:2008-03-12
Release date:2008-04-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ3
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BU of 3cj3 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Descriptor: 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline, NICKEL (II) ION, RNA-directed RNA polymerase
Authors:Kissinger, c.
Deposit date:2008-03-12
Release date:2008-04-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ2
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BU of 3cj2 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Descriptor: 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline, NICKEL (II) ION, RNA-directed RNA polymerase
Authors:Kissinger, c.
Deposit date:2008-03-12
Release date:2008-04-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3CJ4
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BU of 3cj4 by Molmil
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments
Descriptor: 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid, NICKEL (II) ION, RNA-directed RNA polymerase
Authors:Antonysamy, s.s.
Deposit date:2008-03-12
Release date:2008-04-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3FQL
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BU of 3fql by Molmil
Hepatitis C virus polymerase NS5B (CON1 1-570) with HCV-796 inhibitor
Descriptor: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, GLYCEROL, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2009-01-07
Release date:2009-02-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
3FQK
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BU of 3fqk by Molmil
Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor
Descriptor: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2009-01-07
Release date:2009-02-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
3G86
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BU of 3g86 by Molmil
Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor
Descriptor: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide, NICKEL (II) ION, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2009-02-11
Release date:2009-09-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Non-nucleoside inhibitors of HCV polymerase NS5B. Part 2: Synthesis and structure-activity relationships of benzothiazine-substituted quinolinediones
Bioorg.Med.Chem.Lett., 19, 2009

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