5TA4
| Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | Descriptor: | 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION | Authors: | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5T9W
| Discovery of a Potent Cyclophilin Inhibitor (Compound 5) based on Structural Simplification of Sanglifehrin A | Descriptor: | 3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Steadman, V, Pettit, P, Schmitz, U, Mackman, R.L, Schultz, B. | Deposit date: | 2016-09-09 | Release date: | 2017-01-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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4WTD
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS AND DELTA8 BETA HAIRPIN LOOP DELETION IN COMPLEX WITH ADP, MN2+ AND SYMMETRICAL PRIMER TEMPLATE 5'-AUAAAUUU | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Edwards, T.E, Fox III, D, Appleby, T.C. | Deposit date: | 2014-10-29 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTF
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS AND DELTA8 BETA HAIRPIN LOOP DELETION IN COMPLEX WITH GS-639475, MN2+ AND SYMMETRICAL PRIMER TEMPLATE 5'-CAAAAUUU | Descriptor: | 2'-C-methyluridine 5'-(trihydrogen diphosphate), CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Edwards, T.E, Appleby, T.C, Mcgrath, M.E. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTJ
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-AUCC, RNA PRIMER 5'-PGG, MN2+, AND ADP | Descriptor: | 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Edwards, T.E, Appleby, T.C. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTM
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-UAGG, RNA PRIMER 5'-PCC, MN2+, AND UDP | Descriptor: | CHLORIDE ION, MANGANESE (II) ION, RNA PRIMER CC, ... | Authors: | Edwards, T.E, Appleby, T.C, Fox III, D. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WT9
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4WTA
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4WTC
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4WTE
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4WTG
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4WTI
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-ACGG, RNA PRIMER 5'-PCC, MN2+, AND GDP | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Edwards, T.E, Appleby, T.C. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTK
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-AGCC, RNA PRIMER 5'-PGG, MN2+, AND CDP | Descriptor: | 1,2-ETHANEDIOL, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Edwards, T.E, Appleby, T.C. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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4WTL
| CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS IN COMPLEX WITH RNA TEMPLATE 5'-UACC, RNA PRIMER 5'-PGG, MN2+, AND UDP | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Edwards, T.E, Appleby, T.C. | Deposit date: | 2014-10-30 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for RNA replication by the hepatitis C virus polymerase. Science, 347, 2015
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7UOE
| SARS-CoV-2 replication-transcription complex bound to CTP, in a pre-catalytic state | Descriptor: | 3'-DEOXYURIDINE-5'-MONOPHOSPHATE, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | Deposit date: | 2022-04-12 | Release date: | 2022-11-30 | Last modified: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (2.67 Å) | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase. Nature, 614, 2023
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7UO4
| SARS-CoV-2 replication-transcription complex bound to Remdesivir triphosphate, in a pre-catalytic state | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | Deposit date: | 2022-04-12 | Release date: | 2022-11-30 | Last modified: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (3.38 Å) | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase. Nature, 614, 2023
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7UOB
| SARS-CoV-2 replication-transcription complex bound to GTP, in a pre-catalytic state | Descriptor: | 3'-DEOXYURIDINE-5'-MONOPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | Deposit date: | 2022-04-12 | Release date: | 2022-11-30 | Last modified: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (2.68 Å) | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase. Nature, 614, 2023
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7UO9
| SARS-CoV-2 replication-transcription complex bound to UTP, in a pre-catalytic state | Descriptor: | MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ... | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | Deposit date: | 2022-04-12 | Release date: | 2022-11-30 | Last modified: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (3.13 Å) | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase. Nature, 614, 2023
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7UO7
| SARS-CoV-2 replication-transcription complex bound to ATP, in a pre-catalytic state | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Non-structural protein 7, ... | Authors: | Malone, B.F, Perry, J.K, Appleby, T.C, Feng, J.Y, Campbell, E.A, Darst, S.A. | Deposit date: | 2022-04-12 | Release date: | 2022-11-30 | Last modified: | 2023-03-08 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structural basis for substrate selection by the SARS-CoV-2 replicase. Nature, 614, 2023
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5UJ2
| Crystal structure of HCV NS5B genotype 2A JFH-1 isolate with S15G E86Q E87Q C223H V321I mutations and Delta8 neta hairpoin loop deletion in complex with GS-639476 (diphsohate version of GS-9813), Mn2+ and symmetrical primer template 5'-AUAAAUUU | Descriptor: | (1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol, CHLORIDE ION, Genome polyprotein, ... | Authors: | Edwards, T.E, Fox III, D, Appleby, T.C, Murakami, E, Rey, A, McGrath, M.E. | Deposit date: | 2017-01-16 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a 2'-fluoro-2'-C-methyl C-nucleotide HCV polymerase inhibitor and a phosphoramidate prodrug with favorable properties. Bioorg. Med. Chem. Lett., 27, 2017
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4EO6
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4EO8
| HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres | Descriptor: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid, RNA-directed RNA polymerase | Authors: | Appleby, T.C, Canales, E, Watkins, W.J. | Deposit date: | 2012-04-13 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Tri-substituted acylhydrazines as tertiary amide bioisosteres: HCV NS5B polymerase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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6X3Y
| Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | Deposit date: | 2020-05-21 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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6X4N
| Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | Deposit date: | 2020-05-22 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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6X4P
| Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | Deposit date: | 2020-05-22 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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