5TRJ
 
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5TRH
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5TRI
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid, NS5B RNA-DEPENDENT RNA POLYMERASE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-26 | | Release date: | 2016-11-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Bioorg. Med. Chem. Lett., 27, 2017
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5TRK
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5TWM
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA-dependent RNA POLYMERASE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-11-14 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.
Medchemcomm, 8, 2017
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5DMJ
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5DMI
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3Q0Z
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5h-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, RNA-directed RNA polymerase, SULFATE ION | | Authors: | Sheriff, S. | | Deposit date: | 2010-12-16 | | Release date: | 2011-04-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Syntheses and initial evaluation of a series of indolo-fused heterocyclic inhibitors of the polymerase enzyme (NS5B) of the hepatitis C virus.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGH
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3QGI
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3QGE
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGD
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGF
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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3QGG
 | | Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide, RNA-directed RNA polymerase, ... | | Authors: | Sheriff, S. | | Deposit date: | 2011-01-24 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.
Bioorg.Med.Chem.Lett., 21, 2011
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5QII
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL | | Descriptor: | 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sheriff, S. | | Deposit date: | 2018-07-03 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
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5CIR
 | | Crystal structure of death receptor 4 (DR4; TNFFRSF10A) bound to TRAIL (TNFSF10) | | Descriptor: | CHLORIDE ION, Tumor necrosis factor ligand superfamily member 10, Tumor necrosis factor receptor superfamily member 10A, ... | | Authors: | Sheriff, S. | | Deposit date: | 2015-07-13 | | Release date: | 2017-01-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The structure of the death receptor 4-TNF-related apoptosis-inducing ligand (DR4-TRAIL) complex.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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5QIJ
 | | CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL | | Descriptor: | 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2018-07-03 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
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5E8Y
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5E8U
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F,S280T, Y282F,S287N,A350C,L352F) | | Descriptor: | GLYCEROL, TGF-beta receptor type-1 | | Authors: | Sheriff, S. | | Deposit date: | 2015-10-14 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
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5E91
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5E8T
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) | | Descriptor: | GLYCEROL, TGF-beta receptor type-1 | | Authors: | Sheriff, S. | | Deposit date: | 2015-10-14 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
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5E90
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F, S280T,Y282F,S287N,A350C,L352F) IN COMPLEX WITH 3-AMINO-6- [4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE | | Descriptor: | 3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide, TGF-beta receptor type-1 | | Authors: | Sheriff, S. | | Deposit date: | 2015-10-14 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
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5E92
 | | TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH AMPPNP | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, TGF-beta receptor type-2 | | Authors: | Sheriff, S. | | Deposit date: | 2015-10-14 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
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5E8S
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (WT) | | Descriptor: | TGF-beta receptor type-1 | | Authors: | Sheriff, S. | | Deposit date: | 2015-10-14 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
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5E8Z
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