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1BT7
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THE SOLUTION NMR STRUCTURE OF THE N-TERMINAL PROTEASE DOMAIN OF THE HEPATITIS C VIRUS (HCV) NS3-PROTEIN, FROM BK STRAIN, 20 STRUCTURES
Descriptor: NS3 SERINE PROTEASE, ZINC ION
Authors:Barbato, G, Cicero, D.O, Nardi, M.C, Steinkuhler, C, Cortese, R, De Francesco, R, Bazzo, R.
Deposit date:1998-09-01
Release date:1999-06-22
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The solution structure of the N-terminal proteinase domain of the hepatitis C virus (HCV) NS3 protein provides new insights into its activation and catalytic mechanism.
J.Mol.Biol., 289, 1999
1H0M
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Three-dimensional structure of the quorum sensing protein TraR bound to its autoinducer and to its target DNA
Descriptor: 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE, 5'-D(*AP*TP*GP*TP*GP*CP*AP*GP*AP*TP *CP*TP*GP*CP*AP*CP*AP*T)-3', Transcriptional activator protein TraR
Authors:Vannini, A, Volpari, C, Gargioli, C, Muraglia, E, Cortese, R, De Francesco, R, Neddermann, P, Di Marco, S.
Deposit date:2002-06-25
Release date:2002-08-29
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:The Crystal Structure of the Quorum Sensing Protein Trar Bound to its Autoinducer and Target DNA
Embo J., 21, 2002
1CSJ
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CRYSTAL STRUCTURE OF THE RNA-DEPENDENT RNA POLYMERASE OF HEPATITIS C VIRUS
Descriptor: HEPATITIS C VIRUS RNA POLYMERASE (NS5B)
Authors:Bressanelli, S, Tomei, L, Roussel, A, Incitti, I, Vitale, R.L, Mathieu, M, De Francesco, R, Rey, F.A.
Deposit date:1999-08-18
Release date:1999-11-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the RNA-dependent RNA polymerase of hepatitis C virus.
Proc.Natl.Acad.Sci.USA, 96, 1999
1DY9
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Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two Protease-Inhibitor Complexes (inhibitor I)
Descriptor: N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide, NONSTRUCTURAL PROTEIN NS4A (P4), PROTEASE/HELICASE NS3 (P70), ...
Authors:Di Marco, S, Rizzi, M, Volpari, C, Walsh, M, Narjes, F, Colarusso, S, De Francesco, R, Matassa, V.G, Sollazzo, M.
Deposit date:2000-01-31
Release date:2001-01-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Inhibition of the Hepatitis C Virus Ns3/4A Protease the Crystal Structures of Two Protease-Inhibitor Complexes
J.Biol.Chem., 275, 2000
1DY8
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Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two Protease-Inhibitor Complexes (inhibitor II)
Descriptor: N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide, NONSTRUCTURAL PROTEIN NS4A (P4), PROTEASE/HELICASE NS3 (P70)
Authors:Di Marco, S, Rizzi, M, Volpari, C, Walsh, M, Narjes, F, Colarusso, S, De Francesco, R, Matassa, V.G, Sollazzo, M.
Deposit date:2000-01-31
Release date:2001-01-28
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Inhibition of the Hepatitis C Virus Ns3/4A Protease the Crystal Structures of Two Protease-Inhibitor Complexes
J.Biol.Chem., 275, 2000
1DXP
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Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two Protease-Inhibitor Complexes (apo structure)
Descriptor: GLYCEROL, NONSTRUCTURAL PROTEIN NS4A (P4), PROTEASE/HELICASE NS3 (P70), ...
Authors:Di Marco, S, Rizzi, M, Volpari, C, Walsh, M, Narjes, F, Colarusso, S, De Francesco, R, Matassa, V.G, Sollazzo, M.
Deposit date:2000-01-13
Release date:2001-01-12
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Inhibition of the Hepatitis C Virus Ns3/4A Protease the Crystal Structures of Two Protease-Inhibitor Complexes
J.Biol.Chem., 275, 2000
2VQW
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Structure of inhibitor-free HDAC4 catalytic domain (with gain-of- function mutation His332Tyr)
Descriptor: HISTONE DEACETYLASE 4, POTASSIUM ION, ZINC ION
Authors:Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A.
Deposit date:2008-03-19
Release date:2008-08-05
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Structural Zinc-Binding Domain.
J.Biol.Chem., 283, 2008
2VQM
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Structure of HDAC4 catalytic domain bound to a hydroxamic acid inhbitor
Descriptor: HISTONE DEACETYLASE 4, N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide, POTASSIUM ION, ...
Authors:Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A.
Deposit date:2008-03-17
Release date:2008-07-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
J.Biol.Chem., 283, 2008
2VQO
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Structure of HDAC4 catalytic domain with a gain-of-function muation bound to a trifluoromethylketone inhbitor
Descriptor: 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL, HISTONE DEACETYLASE 4, POTASSIUM ION, ...
Authors:Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A.
Deposit date:2008-03-18
Release date:2008-07-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
J.Biol.Chem., 283, 2008
2VQQ
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Structure of HDAC4 catalytic domain (a double cysteine-to-alanine mutant) bound to a trifluoromethylketone inhbitor
Descriptor: 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL, HISTONE DEACETYLASE 4, POTASSIUM ION, ...
Authors:Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A.
Deposit date:2008-03-18
Release date:2008-07-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
J.Biol.Chem., 283, 2008
2VQV
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Structure of HDAC4 catalytic domain with a gain-of-function mutation bound to a hydroxamic acid inhibitor
Descriptor: HISTONE DEACETYLASE 4, N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide, POTASSIUM ION, ...
Authors:Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A.
Deposit date:2008-03-19
Release date:2008-07-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Structural Zinc-Binding Domain.
J.Biol.Chem., 283, 2008
2VQJ
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Structure of HDAC4 catalytic domain bound to a trifluoromethylketone inhbitor
Descriptor: 1,4-DIETHYLENE DIOXIDE, 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL, HISTONE DEACETYLASE 4, ...
Authors:Bottomley, M.J, Lo Surdo, P, Di Giovine, P, Cirillo, A, Scarpelli, R, Ferrigno, F, Jones, P, Neddermann, P, De Francesco, R, Steinkuhler, C, Gallinari, P, Carfi, A.
Deposit date:2008-03-17
Release date:2008-07-08
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
J.Biol.Chem., 283, 2008
2W2M
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WT PCSK9-DELTAC BOUND TO WT EGF-A OF LDLR
Descriptor: CALCIUM ION, LOW-DENSITY LIPOPROTEIN RECEPTOR, PROPROTEIN CONVERTASE SUBTILISIN/KEXIN TYPE 9
Authors:Bottomley, M.J, Cirillo, A, Orsatti, L, Ruggeri, L, Fisher, T.S, Santoro, J.C, Cummings, R.T, Cubbon, R.M, Lo Surdo, P, Calzetta, A, Noto, A, Baysarowich, J, Mattu, M, Talamo, F, De Francesco, R, Sparrow, C.P, Sitlani, A, Carfi, A.
Deposit date:2008-11-03
Release date:2008-11-18
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants.
J.Biol.Chem., 284, 2009
2W2N
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WT PCSK9-deltaC bound to EGF-A H306Y mutant of LDLR
Descriptor: CALCIUM ION, LOW-DENSITY LIPOPROTEIN RECEPTOR, PROPROTEIN CONVERTASE SUBTILISIN/KEXIN TYPE 9
Authors:Bottomley, M.J, Cirillo, A, Orsatti, L, Ruggeri, L, Fisher, T.S, Santoro, J.C, Cummings, R.T, Cubbon, R.M, Lo Surdo, P, Calzetta, A, Noto, A, Baysarowich, J, Mattu, M, Talamo, F, De Francesco, R, Sparrow, C.P, Sitlani, A, Carfi, A.
Deposit date:2008-11-03
Release date:2008-11-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants.
J.Biol.Chem., 284, 2009
2W2O
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PCSK9-deltaC D374Y mutant bound to WT EGF-A of LDLR
Descriptor: CALCIUM ION, LOW-DENSITY LIPOPROTEIN RECEPTOR, PROPROTEIN CONVERTASE SUBTILISIN/KEXIN TYPE 9
Authors:Bottomley, M.J, Cirillo, A, Orsatti, L, Ruggeri, L, Fisher, T.S, Santoro, J.C, Cummings, R.T, Cubbon, R.M, Lo Surdo, P, Calzetta, A, Noto, A, Baysarowich, J, Mattu, M, Talamo, F, De Francesco, R, Sparrow, C.P, Sitlani, A, Carfi, A.
Deposit date:2008-11-03
Release date:2008-11-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants.
J.Biol.Chem., 284, 2009
2W2Q
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PCSK9-deltaC D374H mutant bound to WT EGF-A of LDLR
Descriptor: CALCIUM ION, LOW-DENSITY LIPOPROTEIN RECEPTOR, PROPROTEIN CONVERTASE SUBTILISIN/KEXIN TYPE 9
Authors:Bottomley, M.J, Cirillo, A, Orsatti, L, Ruggeri, L, Fisher, T.S, Santoro, J.C, Cummings, R.T, Cubbon, R.M, Lo Surdo, P, Calzetta, A, Noto, A, Baysarowich, J, Mattu, M, Talamo, F, De Francesco, R, Sparrow, C.P, Sitlani, A, Carfi, A.
Deposit date:2008-11-03
Release date:2008-11-18
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants.
J.Biol.Chem., 284, 2009
2W2P
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PCSK9-deltaC D374A mutant bound to WT EGF-A of LDLR
Descriptor: CALCIUM ION, LOW-DENSITY LIPOPROTEIN RECEPTOR, PROPROTEIN CONVERTASE SUBTILISIN/KEXIN TYPE 9
Authors:Bottomley, M.J, Cirillo, A, Orsatti, L, Ruggeri, L, Fisher, T.S, Santoro, J.C, Cummings, R.T, Cubbon, R.M, Lo Surdo, P, Calzetta, A, Noto, A, Baysarowich, J, Mattu, M, Talamo, F, De Francesco, R, Sparrow, C.P, Sitlani, A, Carfi, A.
Deposit date:2008-11-03
Release date:2008-11-18
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structural and Biochemical Characterization of the Wild Type Pcsk9/Egf-Ab Complex and Natural Fh Mutants.
J.Biol.Chem., 284, 2009
1W3C
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Crystal structure of the Hepatitis C Virus NS3 Protease in complex with a peptidomimetic inhibitor
Descriptor: 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARB ONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID, 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID, NONSTRUCTURAL PROTEIN NS4A (P4), ...
Authors:Di Marco, S, Volpari, C.
Deposit date:2004-07-14
Release date:2004-12-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Design and Enzyme-Bound Crystal Structure of Indoline Based Peptidomimetic Inhibitors of Hepatitis C Virus Ns3 Protease
J.Med.Chem., 47, 2004
3HVO
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Structure of the genotype 2B HCV polymerase bound to a NNI
Descriptor: 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione, Genome polyprotein
Authors:Rydberg, E.H, Carfi, A.
Deposit date:2009-06-16
Release date:2009-08-04
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification and Biological Evaluation of a Series of 1H-Benzo[de]isoquinoline-1,3(2H)-diones as Hepatitis C Virus NS5B Polymerase Inhibitors
To be Published
2A4G
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Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound
Descriptor: ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ...
Authors:Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K.
Deposit date:2005-06-28
Release date:2006-07-04
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2K1Q
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NMR structure of hepatitis c virus ns3 serine protease complexed with the non-covalently bound phenethylamide inhibitor
Descriptor: NS3 PROTEASE, PHENETHYLAMIDE, ZINC ION
Authors:Eliseo, T, Gallo, M, Pennestri, M, Bazzo, R, Cicero, D.O.
Deposit date:2008-03-13
Release date:2009-02-03
Last modified:2023-11-15
Method:SOLUTION NMR
Cite:Binding of a noncovalent inhibitor exploiting the S' region stabilizes the hepatitis C virus NS3 protease conformation in the absence of cofactor.
J.Mol.Biol., 385, 2009
2A4Q
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HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Descriptor: (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ...
Authors:Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
2A4R
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HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound.
Descriptor: NS3 protease/helicase, Ns4a peptide, ZINC ION, ...
Authors:Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
1JXP
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BK STRAIN HEPATITIS C VIRUS (HCV) NS3-NS4A
Descriptor: NS3 SERINE PROTEASE, NS4A, ZINC ION
Authors:Yan, Y, Munshi, S, Chen, Z.
Deposit date:1997-08-21
Release date:1998-01-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Complex of NS3 protease and NS4A peptide of BK strain hepatitis C virus: a 2.2 A resolution structure in a hexagonal crystal form.
Protein Sci., 7, 1998
2XWY
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Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase
Descriptor: (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE
Authors:Di Marco, S, Baiocco, P.
Deposit date:2010-11-06
Release date:2010-12-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), a Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus Ns5B Polymerase
J.Med.Chem., 54, 2011

 

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