6T7Z
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![BU of 6t7z by Molmil](/molmil-images/mine/6t7z) | KEAP1 IN COMPLEX WITH COMPOUND 44 | Descriptor: | ACE-CYS-ASA-4FB-GLU-THR-GLY-GLU-CYS-NH2, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Colarusso, S. | Deposit date: | 2019-10-23 | Release date: | 2020-09-09 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction. Bioorg.Med.Chem., 28, 2020
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6T7V
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![BU of 6t7v by Molmil](/molmil-images/mine/6t7v) | KEAP1 IN COMPLEX WITH PEPTIDE 8 | Descriptor: | ACETATE ION, Kelch-like ECH-associated protein 1, LEU-ASP-PRO-GLU-THR-GLY-GLU-PHE-LEU | Authors: | Colarusso, S. | Deposit date: | 2019-10-23 | Release date: | 2020-09-09 | Last modified: | 2020-10-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction. Bioorg.Med.Chem., 28, 2020
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1DY9
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![BU of 1dy9 by Molmil](/molmil-images/mine/1dy9) | 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: | 2023-12-06 | 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
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1DY8
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![BU of 1dy8 by Molmil](/molmil-images/mine/1dy8) | 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: | 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
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1DXP
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![BU of 1dxp by Molmil](/molmil-images/mine/1dxp) | 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
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6SP4
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![BU of 6sp4 by Molmil](/molmil-images/mine/6sp4) | KEAP1 IN COMPLEX WITH COMPOUND 23 | Descriptor: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide, Kelch-like ECH-associated protein 1 | Authors: | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | Deposit date: | 2019-08-30 | Release date: | 2020-06-03 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. Acs Med.Chem.Lett., 11, 2020
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6SP1
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![BU of 6sp1 by Molmil](/molmil-images/mine/6sp1) | KEAP1 IN COMPLEX WITH COMPOUND 6 | Descriptor: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | Authors: | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | Deposit date: | 2019-08-30 | Release date: | 2020-06-03 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. Acs Med.Chem.Lett., 11, 2020
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2WCX
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![BU of 2wcx by Molmil](/molmil-images/mine/2wcx) | |
2XWY
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![BU of 2xwy by Molmil](/molmil-images/mine/2xwy) | 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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1W3C
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![BU of 1w3c by Molmil](/molmil-images/mine/1w3c) | 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: | 2023-12-13 | 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
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1OL0
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![BU of 1ol0 by Molmil](/molmil-images/mine/1ol0) | Crystal structure of a camelised human VH | Descriptor: | GLYCEROL, IMMUNOGLOBULIN G, SULFATE ION | Authors: | Dottorini, T, Vaughan, C.K, Walsh, M.A, Losurdo, P, Sollazzo, M. | Deposit date: | 2003-08-02 | Release date: | 2004-01-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of a Human Vh: Requirements for Maintaining a Monomeric Fragment Biochemistry, 43, 2004
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2A4G
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![BU of 2a4g by Molmil](/molmil-images/mine/2a4g) | 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: | 2021-10-20 | 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
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2A4R
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![BU of 2a4r by Molmil](/molmil-images/mine/2a4r) | 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
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2A4Q
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![BU of 2a4q by Molmil](/molmil-images/mine/2a4q) | 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
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