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PDB: 100 件
4D6Z
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BU of 4d6z by Molmil
Cytochrome P450 3A4 bound to imidazole and an inhibitor
分子名称: CYTOCHROME P450 3A4, GLYCEROL, IMIDAZOLE, ...
著者Sevrioukova, I, Poulos, T.
登録日2014-11-19
公開日2015-09-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model.
J.Med.Chem., 59, 2016
4D78
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BU of 4d78 by Molmil
Cytochrome P450 3A4 bound to an inhibitor
分子名称: CYTOCHROME P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Sevrioukova, I, Poulos, T.
登録日2014-11-21
公開日2015-09-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model.
J.Med.Chem., 59, 2016
6OOB
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BU of 6oob by Molmil
Human CYP3A4 bound to a suicide substrate
分子名称: 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F.
登録日2019-04-22
公開日2019-09-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.202 Å)
主引用文献Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin.
Int J Mol Sci, 20, 2019
4K9V
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Complex of CYP3A4 with a desoxyritonavir analog
分子名称: 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F, Poulos, T.L.
登録日2013-04-21
公開日2013-06-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
4K9T
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Complex of CYP3A4 with a desoxyritonavir analog
分子名称: Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F, Poulos, T.L.
登録日2013-04-21
公開日2013-06-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
4K9X
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Complex of human CYP3A4 with a desoxyritonavir analog
分子名称: 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F, Poulos, T.L.
登録日2013-04-21
公開日2013-06-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
4K9U
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Complex of human CYP3A4 with a desoxyritonavir analog
分子名称: Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F, Poulos, T.L.
登録日2013-04-21
公開日2013-06-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
4K9W
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BU of 4k9w by Molmil
Complex of human CYP3A4 with a desoxyritonavir analog
分子名称: Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F, Poulos, T.L.
登録日2013-04-21
公開日2013-06-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.399 Å)
主引用文献Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
5TE8
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BU of 5te8 by Molmil
Crystal structure of the midazolam-bound human CYP3A4
分子名称: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I, Poulos, T.
登録日2016-09-20
公開日2016-12-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural basis for regiospecific midazolam oxidation by human cytochrome P450 3A4.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
7UF9
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BU of 7uf9 by Molmil
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-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
著者Sevrioukova, I.
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 (2.45 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
7UFC
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BU of 7ufc by Molmil
Human CYP3A4 bound to an inhibitor
分子名称: (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
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 (2.35 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
7UFB
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BU of 7ufb by Molmil
CYP3A4 bound to an inhibitor
分子名称: (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.
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 (2.25 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
7UFE
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BU of 7ufe by Molmil
Human CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, GLYCEROL, N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide, ...
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 (2.4 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
7UFF
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BU of 7uff by Molmil
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
7UFA
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BU of 7ufa by Molmil
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-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
著者Sevrioukova, I.
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 (2.5 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
7UFD
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BU of 7ufd by Molmil
Human CYP3A4 bound to an inhibitor
分子名称: (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
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 (2.9 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
7UAY
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BU of 7uay by Molmil
Crystal structure of human CYP3A4 with the caged inhibitor
分子名称: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F.
登録日2022-03-14
公開日2022-08-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
7UAZ
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BU of 7uaz by Molmil
Crystal structure of human CYP3A4 with the caged inhibitor
分子名称: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Sevrioukova, I.F.
登録日2022-03-14
公開日2022-08-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
8DYC
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BU of 8dyc by Molmil
Human CYP3A4 bound to a substrate
分子名称: 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Cytochrome P450 3A4, GLYCEROL, ...
著者Sevrioukova, I.F.
登録日2022-08-04
公開日2022-10-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site.
Int J Mol Sci, 23, 2022
8EWP
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BU of 8ewp by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
著者Sevrioukova, I.F.
登録日2022-10-24
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
8EWE
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BU of 8ewe by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
著者Sevrioukova, I.F.
登録日2022-10-22
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
8EWR
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BU of 8ewr by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
著者Sevrioukova, I.F.
登録日2022-10-24
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
8EXB
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BU of 8exb by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
著者Sevrioukova, I.F.
登録日2022-10-25
公開日2023-02-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
8EWM
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BU of 8ewm by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
著者Sevrioukova, I.F.
登録日2022-10-24
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023
8EWD
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BU of 8ewd by Molmil
Crystal structure of CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
著者Sevrioukova, I.F.
登録日2022-10-22
公開日2023-02-01
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Dynamic Ir(III) Photosensors for the Major Human Drug-Metabolizing Enzyme Cytochrome P450 3A4.
Inorg.Chem., 62, 2023

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