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7LES
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Acanthamoeba castellanii CYP51 (AcCYP51)-Imidazole complex
分子名称: DI(HYDROXYETHYL)ETHER, FORMIC ACID, IMIDAZOLE, ...
著者Sharma, V, Podust, L.M.
登録日2021-01-15
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Homodimerization Counteracts the Detrimental Effect of Nitrogenous Heme Ligands on the Enzymatic Activity of Acanthamoeba castellanii CYP51.
Biochemistry, 61, 2022
2IJ7
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BU of 2ij7 by Molmil
Structure of Mycobacterium tuberculosis CYP121 in complex with the antifungal drug fluconazole
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE
著者Roujeinikova, A, Leys, D.
登録日2006-09-29
公開日2006-11-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of the Mycobacterium tuberculosis P450 CYP121-fluconazole complex reveals new azole drug-P450 binding mode.
J.Biol.Chem., 281, 2006
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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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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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
2LQD
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BU of 2lqd by Molmil
Reduced and CO-bound cytochrome P450cam (CYP101A1)
分子名称: CARBON MONOXIDE, Camphor 5-monooxygenase, POTASSIUM ION, ...
著者Pochapsky, T.C, Pochapsky, S.S, Asciutto, E, Madura, J, Young, M.J.
登録日2012-03-02
公開日2012-05-09
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution Structural Ensembles of Substrate-Free Cytochrome P450(cam).
Biochemistry, 51, 2012
7NQN
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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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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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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
1ZO4
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BU of 1zo4 by Molmil
Crystal Structure Of A328S Mutant Of The Heme Domain Of P450BM-3
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ...
著者Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A.
登録日2005-05-12
公開日2006-08-01
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
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
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
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
2IAG
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BU of 2iag by Molmil
Crystal structure of human prostacyclin synthase
分子名称: PROTOPORPHYRIN IX CONTAINING FE, Prostacyclin synthase, SODIUM ION
著者Chiang, C.-W, Yeh, H.-C, Wang, L.-H, Chan, N.-L.
登録日2006-09-08
公開日2006-10-10
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Crystal Structure of the Human Prostacyclin Synthase
J.Mol.Biol., 364, 2006
2JJN
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BU of 2jjn by Molmil
Structure of closed cytochrome P450 EryK
分子名称: CYTOCHROME P450 113A1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Savino, C, Sciara, G, Miele, A.E, Kendrew, S.G, Vallone, B.
登録日2008-04-15
公開日2009-07-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Investigating the Structural Plasticity of a Cytochrome P450: Three-Dimensional Structures of P450 Eryk and Binding to its Physiological Substrate.
J.Biol.Chem., 284, 2009
2JJO
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Structure of cytochrome P450 EryK in complex with its natural substrate erD
分子名称: CYTOCHROME P450 113A1, Erythromycin D, PROTOPORPHYRIN IX CONTAINING FE
著者Savino, C, Sciara, G, Miele, A.E, Kendrew, S.G, Vallone, B.
登録日2008-04-15
公開日2009-07-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Investigating the Structural Plasticity of a Cytochrome P450: Three-Dimensional Structures of P450 Eryk and Binding to its Physiological Substrate.
J.Biol.Chem., 284, 2009
1Z8Q
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Ferrous dioxygen complex of the A245T cytochrome P450eryF
分子名称: 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ...
著者Nagano, S, Cupp-Vickery, J.R, Poulos, T.L.
登録日2005-03-31
公開日2005-04-12
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
2JJP
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BU of 2jjp by Molmil
Structure of cytochrome P450 EryK in complex with inhibitor ketoconazole (KC)
分子名称: 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE, CYTOCHROME P450 113A1, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Savino, C, Sciara, G, Miele, A.E, Kendrew, S.G, Vallone, B.
登録日2008-04-15
公開日2009-07-14
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Azole Drugs Trap Cytochrome P450 Eryk in Alternative Conformational States.
Biochemistry, 49, 2010
1Z8O
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Ferrous dioxygen complex of the wild-type cytochrome P450eryF
分子名称: 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ...
著者Nagano, S, Cupp-Vickery, J.R, Poulos, T.L.
登録日2005-03-31
公開日2005-04-12
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
1Z11
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BU of 1z11 by Molmil
Crystal Structure of Human Microsomal P450 2A6 with Methoxsalen Bound
分子名称: METHOXSALEN, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450, ...
著者Yano, J.K, Hsu, M.H, Griffin, K.J, Stout, C.D, Johnson, E.F.
登録日2005-03-02
公開日2005-08-16
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structures of human microsomal cytochrome P450 2A6 complexed with coumarin and methoxsalen
Nat.Struct.Mol.Biol., 12, 2005
1ZO9
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Crystal Structure Of The Wild Type Heme Domain Of P450BM-3 with N-palmitoylmethionine
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ...
著者Hegda, A, Chen, B, Tomchick, D.R, Bondlela, M, Haines, D.C, Schaffer, N, Machius, M, Graham, S.E, Peterson, J.A.
登録日2005-05-12
公開日2006-08-01
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Interactions of substrates at the surface of P450s can greatly enhance substrate potency.
Biochemistry, 46, 2007
1Z8P
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Ferrous dioxygen complex of the A245S cytochrome P450eryF
分子名称: 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ...
著者Poulos, T.L, Nagano, S.
登録日2005-03-31
公開日2005-04-12
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
1ZOA
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BU of 1zoa by Molmil
Crystal Structure Of A328V Mutant Of The Heme Domain Of P450Bm-3 With N-Palmitoylglycine
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ...
著者Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A.
登録日2005-05-12
公開日2006-08-01
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
2A1O
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Crystal structure of ferrous dioxygen complex of T252A cytochrome P450cam
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Cytochrome P450-cam, ...
著者Nagano, S, Poulos, T.L.
登録日2005-06-20
公開日2005-07-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystallographic study on the dioxygen complex of wild-type and mutant cytochrome P450cam. Implications for the dioxygen activation mechanism
J.Biol.Chem., 280, 2005

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