Author results

1CJL
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CRYSTAL STRUCTURE OF A CYSTEINE PROTEASE PROFORM
Descriptor:PROCATHEPSIN L
Authors:Coulombe, R., Grochulski, P., Sivaraman, J., Cygler, M.
Deposit date:1996-07-24
Release date:1997-08-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of human procathepsin L reveals the molecular basis of inhibition by the prosegment.
EMBO J., 15, 1996
1I19
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CRYSTAL STRUCTURE OF CHOLESTEROL OXIDASE FROM B.STEROLICUM
Descriptor:CHOLESTEROL OXIDASE, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Coulombe, R., Yue, K.Q., Ghisla, S., Vrielink, A.
Deposit date:2001-01-31
Release date:2001-08-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Oxygen access to the active site of cholesterol oxidase through a narrow channel is gated by an Arg-Glu pair.
J.Biol.Chem., 276, 2001
4JY0
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 3
Descriptor:Genome polyprotein, (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline
Authors:Coulombe, R.
Deposit date:2013-03-28
Release date:2014-04-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Distinguishing drug binding pockets on proteins by complementary biophysical and biological methods.
To be Published
1CS8
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CRYSTAL STRUCTURE OF PROCATHEPSIN L
Descriptor:HUMAN PROCATHEPSIN L
Authors:Cygler, M., Coulombe, R.
Deposit date:1999-08-17
Release date:1999-08-23
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of human procathepsin L reveals the molecular basis of inhibition by the prosegment.
EMBO J., 15, 1996
4NYF
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HIV INTEGRASE IN COMPLEX WITH INHIBITOR
Descriptor:Integrase, (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION
Authors:Coulombe, R., Fader, L.
Deposit date:2013-12-10
Release date:2014-06-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1.
ACS Med Chem Lett, 5, 2014
4JVQ
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 9
Descriptor:Genome polyprotein, GLYCEROL, 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, ...
Authors:Coulombe, R.
Deposit date:2013-03-26
Release date:2014-02-05
Last modified:2014-03-26
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
3MWV
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE
Descriptor:Genome polyprotein
Authors:Coulombe, R.
Deposit date:2010-05-06
Release date:2010-10-27
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B.
J.Am.Chem.Soc., 132, 2010
3MWW
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE
Descriptor:Genome polyprotein, SULFATE ION, 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid
Authors:Coulombe, R.
Deposit date:2010-05-06
Release date:2010-10-27
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B.
J.Am.Chem.Soc., 132, 2010
4GMC
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH A THUMB INHIBITOR
Descriptor:NS5B polymerase, SULFATE ION, 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
Authors:Coulombe, R.
Deposit date:2012-08-15
Release date:2013-02-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric N-acetamide-indole-6-carboxylic acid thumb pocket 1 inhibitors of hepatitis C virus NS5B polymerase - Acylsulfonamides and acylsulfamides as carboxylic acid replacements
Can.J.Chem., 91, 2013
4INB
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CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1 CAPSID IN COMPLEX WITH BENZODIAZEPINE INHIBITOR
Descriptor:Gag protein, (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, SODIUM ION
Authors:Coulombe, R.
Deposit date:2013-01-04
Release date:2013-02-27
Last modified:2013-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Monitoring Binding of HIV-1 Capsid Assembly Inhibitors Using (19) F Ligand-and (15) N Protein-Based NMR and X-ray Crystallography: Early Hit Validation of a Benzodiazepine Series.
Chemmedchem, 8, 2013
4IZ0
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH 2,4,5-TRICHLORO-N-(5-METHYL-1,2-OXAZOL-3-YL)BENZENESULFONAMIDE
Descriptor:RNA-directed RNA polymerase, 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Authors:Coulombe, R.
Deposit date:2013-01-29
Release date:2013-04-17
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J02
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH [(1R)-5,8-DICHLORO-1-PROPYL-1,3,4,9-TETRAHYDROPYRANO[3,4-B]INDOL-1-YL]ACETIC ACID
Descriptor:Genome polyprotein, [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid, SULFATE ION, ...
Authors:Coulombe, R.
Deposit date:2013-01-30
Release date:2013-04-17
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J04
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH 4-CHLORO-2-{[(2,4,5-TRICHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
Descriptor:Genome polyprotein, 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid, MANGANESE (II) ION
Authors:Coulombe, R.
Deposit date:2013-01-30
Release date:2013-04-17
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J06
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH 2-{[(5-BROMOTHIOPHEN-2-YL)SULFONYL]AMINO}-4-CHLOROBENZOIC ACID
Descriptor:Genome polyprotein, 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
Authors:Coulombe, R.
Deposit date:2013-01-30
Release date:2013-04-17
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J08
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH 2-{[(4-METHYLPHENYL)SULFONYL]AMINO}-5-PHENOXYBENZOIC ACID
Descriptor:Genome polyprotein, 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
Authors:Coulombe, R.
Deposit date:2013-01-30
Release date:2013-04-17
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4J0A
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH 2-{[(4-METHYLPHENYL)SULFONYL]AMINO}-4-PHENOXYBENZOIC ACID
Descriptor:Genome polyprotein, 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
Authors:Coulombe, R.
Deposit date:2013-01-30
Release date:2013-04-17
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JJS
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 2
Descriptor:Genome polyprotein, 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid, MAGNESIUM ION
Authors:Coulombe, R.
Deposit date:2013-03-08
Release date:2013-06-12
Last modified:2017-11-15
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
4JJU
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 29
Descriptor:Genome polyprotein, GLYCEROL, 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, ...
Authors:Coulombe, R.
Deposit date:2013-03-08
Release date:2013-06-12
Last modified:2017-11-15
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
4JTW
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COUPOUND 1
Descriptor:Genome polyprotein, GLYCEROL, 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-10
Last modified:2014-03-26
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
4JTY
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE WITH COMPOUND 2
Descriptor:Genome polyprotein, GLYCEROL, 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2014-03-26
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
4JTZ
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 4
Descriptor:Genome polyprotein, GLYCEROL, 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2014-03-26
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
4JU1
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 6
Descriptor:Genome polyprotein, GLYCEROL, 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2014-03-26
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
4JU2
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 12
Descriptor:Genome polyprotein, GLYCEROL, 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, ...
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-07-03
Last modified:2014-03-26
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
4JU3
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 8
Descriptor:Genome polyprotein, 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid, MAGNESIUM ION
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-11-27
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Bioorg.Med.Chem.Lett., 23, 2013
4JU4
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 22
Descriptor:Genome polyprotein, 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid, MAGNESIUM ION
Authors:Coulombe, R.
Deposit date:2013-03-24
Release date:2013-11-27
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay.
Bioorg.Med.Chem.Lett., 23, 2013
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