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2M3Z
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BU of 2m3z by Molmil
NMR solution structure of HIV-1 nucleocapsid protein in complex with an inhibitor displaying a 2 inhibitors:1 NC stoichiometry
Descriptor: (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid, NUCLEOCAPSID PROTEIN P7, ZINC ION
Authors:Goudreau, N, Hucke, O.
Deposit date:2013-01-28
Release date:2013-02-27
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Discovery and Structural Characterization of a New Inhibitor Series of HIV-1 Nucleocapsid Function: NMR Solution Structure Determination of a Ternary Complex Involving a 2:1 Inhibitor/NC Stoichiometry.
J.Mol.Biol., 425, 2013
4JTY
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BU of 4jty by Molmil
Crystal structure of HCV NS5B polymerase with COMPOUND 2
Descriptor: 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
4JU2
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BU of 4ju2 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 12
Descriptor: 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
4JTW
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BU of 4jtw by Molmil
Crystal structure of HCV NS5B polymerase in complex with coupound 1
Descriptor: 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-10
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
4JU1
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BU of 4ju1 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 6
Descriptor: 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
4JTZ
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BU of 4jtz by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 4
Descriptor: 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
2IEJ
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BU of 2iej by Molmil
Human Protein Farnesyltransferase Complexed with Inhibitor Compound STN-48 And FPP Analog at 1.8A Resolution
Descriptor: ACETATE ION, METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE, Protein farnesyltransferase subunit beta, ...
Authors:Hast, M.A, Beese, L.S.
Deposit date:2006-09-19
Release date:2007-01-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Resistance mutations at the lipid substrate binding site of Plasmodium falciparum protein farnesyltransferase.
Mol.Biochem.Parasitol., 152, 2007
2R2L
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BU of 2r2l by Molmil
Structure of Farnesyl Protein Transferase bound to PB-93
Descriptor: FARNESYL DIPHOSPHATE, Farnesyltransferase subunit alpha, Farnesyltransferase subunit beta, ...
Authors:Strickland, C.O, Voorhis, W.
Deposit date:2007-08-27
Release date:2008-03-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase.
Antimicrob.Agents Chemother., 51, 2007
3P8O
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BU of 3p8o by Molmil
Crystal structure of HCV NS3/NS4A protease complexed with des-bromine analogue of BI 201335
Descriptor: HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide, ...
Authors:Lemke, C.T.
Deposit date:2010-10-14
Release date:2011-01-26
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
J.Biol.Chem., 286, 2011
3P8N
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BU of 3p8n by Molmil
Crystal structure of HCV NS3/NS4A protease complexed with BI 201335
Descriptor: HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide, ...
Authors:Lemke, C.T.
Deposit date:2010-10-14
Release date:2011-01-26
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335.
J.Biol.Chem., 286, 2011
4JJU
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BU of 4jju by Molmil
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29
Descriptor: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-08
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Bioorg.Med.Chem.Lett., 23, 2013
4JJS
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BU of 4jjs by Molmil
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2
Descriptor: 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid, Genome polyprotein, MAGNESIUM ION
Authors:Coulombe, R.
Deposit date:2013-03-08
Release date:2013-06-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype.
Bioorg.Med.Chem.Lett., 23, 2013
4JMU
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BU of 4jmu by Molmil
Crystal structure of HIV matrix residues 1-111 in complex with inhibitor
Descriptor: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, Gag-Pol polyprotein, SULFATE ION
Authors:Lemke, C.T.
Deposit date:2013-03-14
Release date:2013-10-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity.
J.Med.Chem., 57, 2014
4JVQ
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BU of 4jvq by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 9
Descriptor: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, GLYCEROL, Genome polyprotein, ...
Authors:Coulombe, R.
Deposit date:2013-03-26
Release date:2014-02-05
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity.
J.Med.Chem., 57, 2014

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