7KS8
| Crystal structure of human CYP3A4 with the caged inhibitor | 分子名称: | (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, GLYCEROL, ... | 著者 | Sevrioukova, I.S. | 登録日 | 2020-11-21 | 公開日 | 2021-06-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4. J.Am.Chem.Soc., 143, 2021
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5FS8
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5FS6
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7UFF
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide, PHOSPHATE ION, ... | 著者 | Sevrioukova, I.F. | 登録日 | 2022-03-22 | 公開日 | 2022-07-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7KVN
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2020-11-28 | 公開日 | 2021-01-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVH
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2020-11-28 | 公開日 | 2021-01-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.791 Å) | 主引用文献 | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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5FMH
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7MK8
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4I4G
| Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | 分子名称: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Sevrioukova, I.F, Poulos, T.L. | 登録日 | 2012-11-27 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.718 Å) | 主引用文献 | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir. J.Med.Chem., 56, 2013
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4I4H
| Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | 著者 | Sevrioukova, I.F, Poulos, T.L. | 登録日 | 2012-11-27 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir. J.Med.Chem., 56, 2013
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4I3Q
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4D6Z
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6BD7
| Crystal structure of human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2017-10-21 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay Mol. Pharm., 2017
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6BDH
| Crystal structure of human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2017-10-23 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay Mol. Pharm., 2017
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6BDI
| Crystal structure of human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2017-10-23 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | 主引用文献 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay Mol. Pharm., 2017
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6BDM
| Crystal structure of human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2017-10-23 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay Mol. Pharm., 2017
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6BD8
| Crystal structure of human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide | 著者 | Sevrioukova, I. | 登録日 | 2017-10-21 | 公開日 | 2017-12-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay Mol. Pharm., 2017
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7LXL
| Crystal structure of human CYP3A4 bound to the testosterone dimer | 分子名称: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Sevrioukova, I.F. | 登録日 | 2021-03-04 | 公開日 | 2021-04-28 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4. Eur.J.Med.Chem., 220, 2021
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6DAA
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DAJ
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, GLUTAMINE, GLYCEROL, ... | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DAB
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DAL
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, GLYCEROL, Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide, ... | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DAC
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DA3
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DA2
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Sevrioukova, I.F. | 登録日 | 2018-05-01 | 公開日 | 2019-04-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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