7KVJ
 
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-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 (2.65 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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7KVQ
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | 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 (2.75 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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7KVS
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | 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 (2.5 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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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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7KVM
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]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 (2.75 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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7KVK
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | 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 (2.55 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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8QZE
 | | Heme-domain BM3 variant 21B3_F87V-A328F | | 分子名称: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ... | | 著者 | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | 登録日 | 2023-10-27 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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8QZF
 | | Heme-domain BM3 mutant T268E | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | 登録日 | 2023-10-27 | | 公開日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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7KVO
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | 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 (2.65 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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7KVP
 | | Human CYP3A4 bound to an inhibitor | | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-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 (2.75 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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8QYI
 | | OleP in complex with lithocholic acid in high salt crystallization conditions | | 分子名称: | (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid, Cytochrome P-450, FORMIC ACID, ... | | 著者 | Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C. | | 登録日 | 2023-10-26 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | OleP in complex with lithocolic acid in high salt crystallization conditions
To Be Published
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8SPD
 | | Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole | | 分子名称: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Hsu, M.H, Johnson, E.F. | | 登録日 | 2023-05-02 | | 公開日 | 2023-10-11 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
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8TAY
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8TAW
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8TDQ
 | | SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | | 登録日 | 2023-07-04 | | 公開日 | 2023-11-22 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023
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8SO2
 | | Human CYP3A4 bound to a substrate | | 分子名称: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.F. | | 登録日 | 2023-04-28 | | 公開日 | 2023-08-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding.
J.Biol.Chem., 299, 2023
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8SO1
 | | Human CYP3A4 bound to three caffeine molecules | | 分子名称: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sevrioukova, I.F. | | 登録日 | 2023-04-28 | | 公開日 | 2023-08-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding.
J.Biol.Chem., 299, 2023
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8SPP
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8TDP
 | | Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | | 著者 | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | | 登録日 | 2023-07-04 | | 公開日 | 2023-11-22 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023
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7LS3
 | | Co-complex CYP46A1 with 8114 (3f) | | 分子名称: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-02-17 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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8SPC
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7LRL
 | | Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | | 分子名称: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | | 著者 | Lane, W, Yano, J. | | 登録日 | 2021-02-16 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.995 Å) | | 主引用文献 | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
J.Med.Chem., 64, 2021
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7JW5
 | | Crystal structure of WT-CYP199A4 in complex with 4-phenylbenzoic acid | | 分子名称: | CHLORIDE ION, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Lee, J.H.Z, Bruning, J.B, Bell, S.G. | | 登録日 | 2020-08-24 | | 公開日 | 2021-09-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.526 Å) | | 主引用文献 | Different Geometric Requirements for Cytochrome P450-Catalyzed Aliphatic Versus Aromatic Hydroxylation Results in Chemoselective Oxidation
Acs Catalysis, 12, 2022
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8Q6X
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae | | 分子名称: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | 登録日 | 2023-08-15 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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