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PDB: 1370 件
6DAL
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BU of 6dal by Molmil
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
7MK8
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BU of 7mk8 by Molmil
Crystal structure of a surface mutant of human fetal-specific CYP3A7 bound to dithiothreitol
分子名称: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, Isoform 2 of Cytochrome P450 3A7, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Sevrioukova, I.F.
登録日2021-04-21
公開日2021-06-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural Basis for the Diminished Ligand Binding and Catalytic Ability of Human Fetal-Specific CYP3A7.
Int J Mol Sci, 22, 2021
7M8V
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BU of 7m8v by Molmil
Human CYP11B2 in complex with LCI699
分子名称: 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile, Cytochrome P450 11B2, mitochondrial, ...
著者Scott, E.E, Brixius-Anderko, S.
登録日2021-03-30
公開日2021-06-16
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.08 Å)
主引用文献Aldosterone Synthase Structure With Cushing Disease Drug LCI699 Highlights Avenues for Selective CYP11B Drug Design.
Hypertension, 78, 2021
6DAC
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BU of 6dac by Molmil
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
6DCD
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BU of 6dcd by Molmil
Mycobacterium marinum cytochrome P450 CYP150A6 in the substrate-free form
分子名称: Cytochrome P450 150A6 Cyp150A6, PROTOPORPHYRIN IX CONTAINING FE
著者Child, S.A, Bruning, J.B, Bell, S.G.
登録日2018-05-05
公開日2019-03-20
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献The characterisation of two members of the cytochrome P450 CYP150 family: CYP150A5 and CYP150A6 from Mycobacterium marinum.
Biochim Biophys Acta Gen Subj, 1863, 2019
6DA3
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BU of 6da3 by Molmil
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
6DA2
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BU of 6da2 by Molmil
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
6DA5
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BU of 6da5 by Molmil
Human CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-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 (2.25 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
6DAG
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BU of 6dag by Molmil
Human CYP3A4 bound to an inhibitor
分子名称: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-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 (2.8 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
6DWM
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BU of 6dwm by Molmil
Structure of Human Cytochrome P450 1A1 with Bergamottin
分子名称: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, Cytochrome P450 1A1, ...
著者Bart, A.G, Scott, E.E.
登録日2018-06-26
公開日2018-10-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structures of human cytochrome P450 1A1 with bergamottin and erlotinib reveal active-site modifications for binding of diverse ligands.
J. Biol. Chem., 293, 2018
7N14
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BU of 7n14 by Molmil
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
7NQM
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BU of 7nqm by Molmil
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
7NQO
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BU of 7nqo by Molmil
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
7NQN
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BU of 7nqn by Molmil
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
7N3L
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BU of 7n3l by Molmil
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
7N3M
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BU of 7n3m by Molmil
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
7N60
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BU of 7n60 by Molmil
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
7N6F
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BU of 7n6f by Molmil
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
8JUA
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BU of 8jua by Molmil
Multifunctional cytochrome P450 enzyme IkaD from Streptomyces sp. ZJ306, in complex with epoxyikarugamycin
分子名称: (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione, Cytochrome P450, FORMIC ACID, ...
著者Zhang, Y.L, Zhang, L.P, Zhang, C.S.
登録日2023-06-26
公開日2023-11-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.00001121 Å)
主引用文献A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
8Q5J
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BU of 8q5j by Molmil
Cytochrome P450 monooxygenase from Streptomyces scabiei (SscaCYP)
分子名称: Cytochrome P450 107B1, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE
著者Opperman, D.J, Ebrecht, A.C.
登録日2023-08-09
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Natural alternative heme-environments allow efficient peroxygenase activity by cytochrome P450 monooxygenases
Catalysis Science And Technology, 13, 2023
8QZE
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BU of 8qze by Molmil
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
8QZF
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BU of 8qzf by Molmil
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
8Q6X
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BU of 8q6x by Molmil
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
8Q6Y
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BU of 8q6y by Molmil
Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae in complex with cYY and Hypoxanthine
分子名称: (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 1,2-ETHANEDIOL, Cytochrome P450, ...
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 (1.81 Å)
主引用文献Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
8SBI
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BU of 8sbi by Molmil
Crystal structure of human sterol 14 alpha-demethylase (CYP51) in the ligand-free state
分子名称: Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2023-04-03
公開日2023-04-12
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Structural dynamics of sterol 14 alpha demethylases upon catalysis
To Be Published

222415

件を2024-07-10に公開中

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