6DMJ
 
 | | A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | | 分子名称: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | 分子名称: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMG
 | | A multiconformer ligand model of EK6 bound to ERK2 | | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | 著者 | Hudson, B.M, van Zundert, G.C.P, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2019-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMK
 | | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | | 分子名称: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMH
 | | A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | | 分子名称: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMI
 | | A multiconformer ligand model of 5T5 bound to BACE-1 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6X3C
 | | Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F1037 (47) | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Chaires, H.A, Fraser, J.S. | | 登録日 | 2020-05-21 | | 公開日 | 2020-11-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6X3J
 | | Crystal structure of streptogramin A acetyltransferase VatA from Staphylococcus aureus in complex with streptogramin analog F0224 (46) | | 分子名称: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Chaires, H.A, Fraser, J.S. | | 登録日 | 2020-05-21 | | 公開日 | 2020-11-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6WYV
 | | E. coli 50S ribosome bound to compounds 47 and VS1 | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2020-05-13 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (2.75 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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7T10
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7T11
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6PCR
 | | E. coli 50S ribosome bound to compound 40o | | 分子名称: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PC5
 | | E. coli 50S ribosome bound to compounds 46 and VS1 | | 分子名称: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-16 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PCS
 | | E. coli 50S ribosome bound to compound 40e | | 分子名称: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PCQ
 | | E. coli 50S ribosome bound to VM2 | | 分子名称: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PCT
 | | E. coli 50S ribosome bound to compound 41q | | 分子名称: | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-18 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PC6
 | | E. coli 50S ribosome bound to compound 47 | | 分子名称: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-16 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PCH
 | | E. coli 50S ribosome bound to compound 21 | | 分子名称: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-17 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PC7
 | | E. coli 50S ribosome bound to compound 46 | | 分子名称: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-16 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PC8
 | | E. coli 50S ribosome bound to compound 40q | | 分子名称: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | 著者 | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | 登録日 | 2019-06-16 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-10-07 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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7MIV
 | | Mouse CTPS2-I250T bound to inhibitor R80 | | 分子名称: | CTP synthase 2, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-17 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIF
 | | Human CTPS1 bound to inhibitor R80 | | 分子名称: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-16 | | 公開日 | 2021-10-13 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MII
 | | Human CTPS2 bound to inhibitor T35 | | 分子名称: | 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 2, GLUTAMINE, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-16 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIP
 | | Mouse CTPS1 bound to inhibitor R80 | | 分子名称: | CTP synthase 1, GLUTAMINE, MAGNESIUM ION, ... | | 著者 | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | | 登録日 | 2021-04-17 | | 公開日 | 2021-10-13 | | 実験手法 | ELECTRON MICROSCOPY (2.4 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7MH1
 | | Human CTPS2 bound to CTP | | 分子名称: | CTP synthase 2, CYTIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | 著者 | Lynch, E.M, Kollman, J.M. | | 登録日 | 2021-04-14 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for isoform-specific inhibition of human CTPS1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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