4KHR
| HCV NS5B GT1A C316Y with GSK5852 | Descriptor: | NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-05-01 | Release date: | 2013-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KAI
| HCV NS5B GT1B N316 with GSK5852A | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-22 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KE5
| HCV NS5B GT1B N316Y with GSK5852 | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KHM
| HCV NS5B GT1A with GSK5852 | Descriptor: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-30 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KBI
| HCV NS5B GT1B N316Y with CMPD 4 | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-23 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4ZCB
| Human CRBPII mutant - Y60W dimer | Descriptor: | Retinol-binding protein 2 | Authors: | Nossoni, Z, Assar, Z, Wang, W, Geiger, J, Borhan, B. | Deposit date: | 2015-04-15 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates. Structure, 24, 2016
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4ZGU
| Crystal structure of monomer Y60W hCRBPII | Descriptor: | ACETATE ION, Retinol-binding protein 2 | Authors: | Nossoni, Z, Geiger, J. | Deposit date: | 2015-04-24 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates. Structure, 24, 2016
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8VQ2
| HSV1 polymerase ternary complex with dsDNA and compound 44 | Descriptor: | 2-(4-bromophenyl)-N-(3-methoxy-4-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}phenyl)acetamide, DNA (5'-D(P*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*TP*AP*C)-3'), DNA (5'-D(P*TP*GP*GP*TP*AP*GP*GP*GP*GP*AP*AP*GP*GP*AP*T)-3'), ... | Authors: | Hayes, R.P, Heo, M.R, Plotkin, M. | Deposit date: | 2024-01-17 | Release date: | 2024-08-28 | Method: | X-RAY DIFFRACTION (3.829 Å) | Cite: | Discovery of Broad-Spectrum Herpes Antiviral Oxazolidinone Amide Derivatives and Their Structure-Activity Relationships. Acs Med.Chem.Lett., 15, 2024
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5DG4
| Crystal structure of monomer human cellular retinol binding protein II-Y60L | Descriptor: | ACETATE ION, Retinol-binding protein 2 | Authors: | Assar, Z, Nossoni, Z, Wang, W, Gieger, J.H, Borhan, B. | Deposit date: | 2015-08-27 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Domain-Swapped Dimers of Intracellular Lipid-Binding Proteins: Evidence for Ordered Folding Intermediates. Structure, 24, 2016
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5U6G
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6MLB
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6MKV
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7LUF
| HSV1 polymerase ternary complex with dsDNA and PNU-183792 | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*TP*AP*C)-3'), DNA (5'-D(P*AP*TP*GP*GP*TP*AP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*CP*G)-3'), DNA polymerase, ... | Authors: | Hayes, R.P, Klein, D. | Deposit date: | 2021-02-22 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase. Nat Commun, 12, 2021
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7LTG
| STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN | Descriptor: | (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Beshore, D.C. | Deposit date: | 2021-02-19 | Release date: | 2021-05-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction. Acs Med.Chem.Lett., 12, 2021
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7LTK
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7LTL
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8UPW
| Structure of SARS-Cov2 3CLPro in complex with Compound 34 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UPS
| Structure of SARS-Cov2 3CLPro in complex with Compound 5 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UTE
| Structure of SARS-Cov2 3CLPro in complex with Compound 27 | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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6ON5
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6ON8
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8UPV
| Structure of SARS-Cov2 3CLPro in complex with Compound 33 | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | Deposit date: | 2023-10-23 | Release date: | 2024-03-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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6ON7
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6MVQ
| HCV NS5B 1b N316 bound to Compound 31 | Descriptor: | (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
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6WNF
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