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1CJL
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BU of 1cjl by Molmil
CRYSTAL STRUCTURE OF A CYSTEINE PROTEASE PROFORM
分子名称: PROCATHEPSIN L
著者Coulombe, R, Grochulski, P, Sivaraman, J, Cygler, M.
登録日1996-07-24
公開日1997-08-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of human procathepsin L reveals the molecular basis of inhibition by the prosegment.
EMBO J., 15, 1996
1I19
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BU of 1i19 by Molmil
CRYSTAL STRUCTURE OF CHOLESTEROL OXIDASE FROM B.STEROLICUM
分子名称: 1,2-ETHANEDIOL, CACODYLATE ION, CHOLESTEROL OXIDASE, ...
著者Coulombe, R, Yue, K.Q, Ghisla, S, Vrielink, A.
登録日2001-01-31
公開日2001-08-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献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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BU of 4jy0 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 3
分子名称: (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)-L-proline, Genome polyprotein
著者Coulombe, R.
登録日2013-03-28
公開日2014-04-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Distinguishing drug binding pockets on proteins by complementary biophysical and biological methods.
To be Published
1CS8
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BU of 1cs8 by Molmil
CRYSTAL STRUCTURE OF PROCATHEPSIN L
分子名称: HUMAN PROCATHEPSIN L
著者Cygler, M, Coulombe, R.
登録日1999-08-17
公開日1999-08-23
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of human procathepsin L reveals the molecular basis of inhibition by the prosegment.
EMBO J., 15, 1996
4NYF
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BU of 4nyf by Molmil
HIV integrase in complex with inhibitor
分子名称: (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase
著者Coulombe, R, Fader, L.
登録日2013-12-10
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1.
ACS Med Chem Lett, 5, 2014
3MWV
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BU of 3mwv by Molmil
Crystal structure of HCV NS5B polymerase
分子名称: Genome polyprotein
著者Coulombe, R.
登録日2010-05-06
公開日2010-10-27
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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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BU of 3mww by Molmil
Crystal structure of HCV NS5B polymerase
分子名称: 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid, Genome polyprotein, SULFATE ION
著者Coulombe, R.
登録日2010-05-06
公開日2010-10-27
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献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
4KV8
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BU of 4kv8 by Molmil
Crystal structure of HIV RT in complex with BILR0355BS
分子名称: 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ...
著者Coulombe, R.
登録日2013-05-22
公開日2013-07-31
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery.
Bioorg.Med.Chem.Lett., 23, 2013
4JVQ
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BU of 4jvq by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 9
分子名称: 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, GLYCEROL, Genome polyprotein, ...
著者Coulombe, R.
登録日2013-03-26
公開日2014-02-05
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity.
J.Med.Chem., 57, 2014
4GMC
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BU of 4gmc by Molmil
Crystal structure of HCV NS5B polymerase in complex with a thumb inhibitor
分子名称: 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide, NS5B polymerase, SULFATE ION
著者Coulombe, R.
登録日2012-08-15
公開日2013-02-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献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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BU of 4inb by Molmil
Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With benzodiazepine Inhibitor
分子名称: (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, Gag protein, SODIUM ION
著者Coulombe, R.
登録日2013-01-04
公開日2013-02-27
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
4J02
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BU of 4j02 by Molmil
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
分子名称: Genome polyprotein, SODIUM ION, SULFATE ION, ...
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2013-05-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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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BU of 4j06 by Molmil
Crystal structure of hcv ns5b polymerase in complex with 2-{[(5-BROMOTHIOPHEN-2-YL)SULFONYL]AMINO}-4-CHLOROBENZOIC ACID
分子名称: 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid, Genome polyprotein
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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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BU of 4j08 by Molmil
Crystal structure of hcv ns5b polymerase in complex with 2-{[(4-METHYLPHENYL)SULFONYL]AMINO}-5-PHENOXYBENZOIC ACID
分子名称: 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid, Genome polyprotein
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4IZ0
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BU of 4iz0 by Molmil
Crystal structure of HCV NS5B polymerase in complex with 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
分子名称: 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, RNA-directed RNA polymerase
著者Coulombe, R.
登録日2013-01-29
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献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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BU of 4j04 by Molmil
Crystal structure of hcv ns5b polymerase in complex with 4-CHLORO-2-{[(2,4,5-TRICHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
分子名称: 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid, Genome polyprotein, MANGANESE (II) ION
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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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BU of 4j0a by Molmil
Crystal structure of hcv ns5b polymerase in complex with 2-{[(4-METHYLPHENYL)SULFONYL]AMINO}-4-PHENOXYBENZOIC ACID
分子名称: 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid, Genome polyprotein
著者Coulombe, R.
登録日2013-01-30
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JU4
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BU of 4ju4 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 22
分子名称: 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION
著者Coulombe, R.
登録日2013-03-24
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献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
4JTY
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BU of 4jty by Molmil
Crystal structure of HCV NS5B polymerase with COMPOUND 2
分子名称: 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ...
著者Coulombe, R.
登録日2013-03-24
公開日2013-07-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
4JU6
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BU of 4ju6 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 24
分子名称: 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION
著者Coulombe, R.
登録日2013-03-24
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
4JY1
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BU of 4jy1 by Molmil
CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE IN COMPLEX WITH COMPOUND 5
分子名称: 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID, Genome polyprotein
著者Coulombe, R.
登録日2013-03-28
公開日2014-04-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Distinguishing drug binding pockets on proteins by complementary biophysical and biological methods
To be Published
4JU2
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BU of 4ju2 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 12
分子名称: 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
著者Coulombe, R.
登録日2013-03-24
公開日2013-07-03
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献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
4JJU
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Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29
分子名称: 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ...
著者Coulombe, R.
登録日2013-03-08
公開日2013-06-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献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
4JU7
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BU of 4ju7 by Molmil
Crystal structure of hcv ns5b polymerase in complex with compound 24
分子名称: 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION
著者Coulombe, R.
登録日2013-03-24
公開日2013-11-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
4JJS
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BU of 4jjs by Molmil
Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2
分子名称: 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid, Genome polyprotein, MAGNESIUM ION
著者Coulombe, R.
登録日2013-03-08
公開日2013-06-12
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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

 

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