6UNH
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I.F. | 登録日 | 2019-10-11 | 公開日 | 2020-02-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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6U31
| The crystal structure of 4-(1H-imidazol-1-yl)benzoate-bound CYP199A4 | 分子名称: | 4-(1H-imidazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | 著者 | Podgorski, M.N, Bruning, J.B, Bell, S.G. | 登録日 | 2019-08-21 | 公開日 | 2020-08-26 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.578 Å) | 主引用文献 | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
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6UNL
| 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)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2019-10-12 | 公開日 | 2020-02-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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6UDM
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6UNM
| CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2019-10-12 | 公開日 | 2020-02-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | 主引用文献 | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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6UEZ
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6UNJ
| 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-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I. | 登録日 | 2019-10-12 | 公開日 | 2020-02-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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6UNG
| Human CYP3A4 bound to an inhibitor | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | 著者 | Sevrioukova, I.F. | 登録日 | 2019-10-11 | 公開日 | 2020-02-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4. Bioorg.Med.Chem., 28, 2020
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7N14
| Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4 | 分子名称: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | 著者 | Podgorski, M.N, Bruning, J.B, Bell, S.G. | 登録日 | 2021-05-26 | 公開日 | 2022-02-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.537 Å) | 主引用文献 | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
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6UPG
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with cYF-4-OMe | 分子名称: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Nguyen, R.C.D, Yang, Y, Liu, A. | 登録日 | 2019-10-17 | 公開日 | 2020-04-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.393 Å) | 主引用文献 | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121 Acs Catalysis, 10, 2020
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6UW2
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2DKK
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6UX0
| Isavuconazole bound complex of Acanthamoeba castellanii CYP51 | 分子名称: | 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile, FE (III) ION, Obtusifoliol 14alphademethylase, ... | 著者 | Sharma, V, Podust, L.M. | 登録日 | 2019-11-06 | 公開日 | 2020-10-21 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole. Mol.Pharmacol., 98, 2020
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6UPI
| Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe | 分子名称: | (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Nguyen, R.C.D, Yang, Y, Liu, A. | 登録日 | 2019-10-17 | 公開日 | 2020-04-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.808 Å) | 主引用文献 | Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121 Acs Catalysis, 10, 2020
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6VBY
| Cinnamate 4-hydroxylase (C4H1) from Sorghum bicolor | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cinnamic acid 4-hydroxylase, GLYCEROL, ... | 著者 | Zhang, B, Kang, C, Lewis, K.M. | 登録日 | 2019-12-19 | 公開日 | 2020-05-06 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure and Function of the Cytochrome P450 Monooxygenase Cinnamate 4-hydroxylase fromSorghum bicolor. Plant Physiol., 183, 2020
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6VLT
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6VJX
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7N6F
| Co-complex CYP46A1 with compound 3f | 分子名称: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | 著者 | Lane, W, Gay, S.C. | 登録日 | 2021-06-08 | 公開日 | 2022-07-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H) Eur.J.Med.Chem., 240, 2022
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7NQM
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQN
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQO
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | 著者 | Selvam, I.R. | 登録日 | 2021-03-01 | 公開日 | 2022-02-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7N3M
| Co-complex CYP46A1 with 0431 (compound 17) | 分子名称: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Lane, W, Yano, J. | 登録日 | 2021-06-01 | 公開日 | 2022-02-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.698 Å) | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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7N3L
| Co-complex CYP46A1 with 0420 (compound 6) | 分子名称: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | 著者 | Lane, W, Yano, J. | 登録日 | 2021-06-01 | 公開日 | 2022-02-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.631 Å) | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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7N60
| The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant | 分子名称: | 4-METHOXYBENZOIC ACID, CHLORIDE ION, Cytochrome P450, ... | 著者 | Lau, I.C.K, Coleman, T, Bell, S.G, Bruning, J.B. | 登録日 | 2021-06-07 | 公開日 | 2022-06-15 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.892 Å) | 主引用文献 | The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant To Be Published
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2FER
| P450CAM from Pseudomonas putida reconstituted with manganic protoporphyrin IX | 分子名称: | Cytochrome P450-cam, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING MN | 著者 | von Koenig, K, Makris, T.M, Sligar, S.G, Schlichting, I. | 登録日 | 2005-12-16 | 公開日 | 2006-03-14 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | The status of high-valent metal oxo complexes in the P450 cytochromes. J.Inorg.Biochem., 100, 2006
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