1D42
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1CQ5
| NMR STRUCTURE OF SRP RNA DOMAIN IV | Descriptor: | SRP RNA DOMAIN IV | Authors: | Schmitz, U, James, T.L, Behrens, S, Freymann, D.M, Lukavsky, P, Walter, P. | Deposit date: | 1999-08-05 | Release date: | 1999-08-23 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of the phylogenetically most conserved domain of SRP RNA. RNA, 5, 1999
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1CQL
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1D70
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28SP
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28SR
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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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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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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
| 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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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
| 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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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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5T9U
| Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A | Descriptor: | 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-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, 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 (2.301 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5T9Z
| Discovery of a Potent Cyclophilin Inhibitor (Compound 6) based on Structural Simplification of Sanglifehrin A | Descriptor: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-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 | 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 (1.4 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5TA2
| Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A | Descriptor: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-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 | 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 (1.48 Å) | Cite: | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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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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