1XRJ
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![BU of 1xrj by Molmil](/molmil-images/mine/1xrj) | Rapid structure determination of human uridine-cytidine kinase 2 using a conventional laboratory X-ray source and a single samarium derivative | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CYTIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ... | Authors: | Appleby, T.C, Larson, G, Wu, J.Z, Cheney, I.W, Hong, Z, Yao, N. | Deposit date: | 2004-10-14 | Release date: | 2005-03-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of human uridine-cytidine kinase 2 determined by SIRAS using a rotating-anode X-ray generator and a single samarium derivative. Acta Crystallogr.,Sect.D, 61, 2005
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6NZV
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![BU of 6nzv by Molmil](/molmil-images/mine/6nzv) | Crystal structure of HCV NS3/4A protease in complex with compound 12 | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | Authors: | Appleby, T.C, Taylor, J.G. | Deposit date: | 2019-02-14 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®. Bioorg.Med.Chem.Lett., 29, 2019
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6NZT
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![BU of 6nzt by Molmil](/molmil-images/mine/6nzt) | |
4EO6
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![BU of 4eo6 by Molmil](/molmil-images/mine/4eo6) | |
4EO8
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![BU of 4eo8 by Molmil](/molmil-images/mine/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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1DBT
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![BU of 1dbt by Molmil](/molmil-images/mine/1dbt) | CRYSTAL STRUCTURE OF OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE FROM BACILLUS SUBTILIS COMPLEXED WITH UMP | Descriptor: | OROTIDINE 5'-PHOSPHATE DECARBOXYLASE, URIDINE-5'-MONOPHOSPHATE | Authors: | Appleby, T.C, Kinsland, C.L, Begley, T.P, Ealick, S.E. | Deposit date: | 1999-11-03 | Release date: | 2000-03-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The crystal structure and mechanism of orotidine 5'-monophosphate decarboxylase. Proc.Natl.Acad.Sci.USA, 97, 2000
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1TP7
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![BU of 1tp7 by Molmil](/molmil-images/mine/1tp7) | Crystal Structure of the RNA-dependent RNA Polymerase from Human Rhinovirus 16 | Descriptor: | 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, Genome polyprotein, SULFATE ION | Authors: | Appleby, T.C, Luecke, H, Shim, J.H, Wu, J.Z, Cheney, I.W, Zhong, W, Vogeley, L, Hong, Z, Yao, N. | Deposit date: | 2004-06-15 | Release date: | 2005-06-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of complete rhinovirus RNA polymerase suggests front loading of protein primer. J.Virol., 79, 2005
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1CB0
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![BU of 1cb0 by Molmil](/molmil-images/mine/1cb0) | |
6X3Y
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![BU of 6x3y by Molmil](/molmil-images/mine/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
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![BU of 6x4n by Molmil](/molmil-images/mine/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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6X4O
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![BU of 6x4o by Molmil](/molmil-images/mine/6x4o) | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) | Descriptor: | (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-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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1CG6
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![BU of 1cg6 by Molmil](/molmil-images/mine/1cg6) | |
6X3R
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![BU of 6x3r by Molmil](/molmil-images/mine/6x3r) | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate | 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 (1.8 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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6X4P
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![BU of 6x4p by Molmil](/molmil-images/mine/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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6WML
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![BU of 6wml by Molmil](/molmil-images/mine/6wml) | Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod) | Descriptor: | (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | Authors: | Appleby, T.C, Perry, J.K, Mish, M, Villasenor, A.G, Mackman, R.L. | Deposit date: | 2020-04-21 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of GS-9688 (Selgantolimod) as a Potent and Selective Oral Toll-Like Receptor 8 Agonist for the Treatment of Chronic Hepatitis B. J.Med.Chem., 63, 2020
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6X4M
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![BU of 6x4m by Molmil](/molmil-images/mine/6x4m) | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: 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 (compound 3) | 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: | 2020-05-22 | 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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6X4Q
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![BU of 6x4q by Molmil](/molmil-images/mine/6x4q) | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-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 33) | Descriptor: | (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-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 (1.8 Å) | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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3O8C
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![BU of 3o8c by Molmil](/molmil-images/mine/3o8c) | |
3O8D
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![BU of 3o8d by Molmil](/molmil-images/mine/3o8d) | |
3O8B
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![BU of 3o8b by Molmil](/molmil-images/mine/3o8b) | |
6V2F
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![BU of 6v2f by Molmil](/molmil-images/mine/6v2f) | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | Deposit date: | 2019-11-22 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule. Nature, 584, 2020
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3O8R
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![BU of 3o8r by Molmil](/molmil-images/mine/3o8r) | |
6PV9
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![BU of 6pv9 by Molmil](/molmil-images/mine/6pv9) | |
1JDZ
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![BU of 1jdz by Molmil](/molmil-images/mine/1jdz) | CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE WITH FORMYCIN B AND SULFATE ION | Descriptor: | 5'-METHYLTHIOADENOSINE PHOSPHORYLASE, FORMYCIN B, SULFATE ION | Authors: | Appleby, T.C, Mathews, I.I, Porcelli, M, Cacciapuoti, G, Ealick, S.E. | Deposit date: | 2001-06-15 | Release date: | 2001-10-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus. J.Biol.Chem., 276, 2001
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1JE0
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![BU of 1je0 by Molmil](/molmil-images/mine/1je0) | CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEXED WITH PHOSPHATE AND TRIS MOLECULE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-METHYLTHIOADENOSINE PHOSPHORYLASE, PHOSPHATE ION | Authors: | Appleby, T.C, Mathews, I.I, Porcelli, M, Cacciapuoti, G, Ealick, S.E. | Deposit date: | 2001-06-15 | Release date: | 2001-10-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Three-dimensional structure of a hyperthermophilic 5'-deoxy-5'-methylthioadenosine phosphorylase from Sulfolobus solfataricus. J.Biol.Chem., 276, 2001
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