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6VJX
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BU of 6vjx by Molmil
The crystal structure of 4-isobutylbenzoic acid-bound CYP199A4
分子名称: 4-(2-methylpropyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
著者Doherty, Z.D, Bell, S.G, Bruning, J.
登録日2020-01-18
公開日2021-01-20
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.788 Å)
主引用文献The crystal structure of 4-isobutylbenzoic acid-bound CYP199A4
To Be Published
8CPP
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BU of 8cpp by Molmil
CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTRATE HYDROXYLATION
分子名称: CYTOCHROME P450CAM, PROTOPORPHYRIN IX CONTAINING FE, THIOCAMPHOR
著者Raag, R, Poulos, T.L.
登録日1990-05-18
公開日1991-07-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation.
Biochemistry, 30, 1991
6PRR
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BU of 6prr by Molmil
The crystal structure of 3-methylaminobenzoate-bound CYP199A4
分子名称: 3-(methylamino)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
著者Podgorski, M.N, Bruning, J.B, Bell, S.G.
登録日2019-07-11
公開日2019-11-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions.
J.Inorg.Biochem., 203, 2019
4XRY
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BU of 4xry by Molmil
Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
分子名称: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Johnson, E.F, Fan, Y.
登録日2015-01-21
公開日2015-05-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
1H5Z
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BU of 1h5z by Molmil
CYTOCHROME P450 14 ALPHA-STEROL DEMETHYLASE (CYP51) FROM MYCOBACTERIUM TUBERCULOSIS IN FERRIC LOW-SPIN STATE
分子名称: CYTOCHROME P450 51, FE (II) ION, PROTOPORPHYRIN IX CONTAINING FE
著者Podust, L.M, Arase, M, Waterman, M.R.
登録日2001-05-31
公開日2003-10-03
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Estriol Bound and Ligand-Free Structures of Sterol 14Alpha-Demethylase.
Structure, 12, 2004
1GWI
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BU of 1gwi by Molmil
The 1.92 A structure of Streptomyces coelicolor A3(2) CYP154C1: A new monooxygenase that functionalizes macrolide ring systems
分子名称: CYTOCHROME P450 154C1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Podust, L.M, Kim, Y, Arase, M, Neely, B.A, Beck, B.J, Bach, H, Sherman, D.H, Lamb, D.C, Kelly, S.L, Waterman, M.R.
登録日2002-03-15
公開日2003-01-29
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献The 1.92 A Structure of Streptomyces Coelicolor A3(2) Cyp154C1: A New Monooxygenase that Functionalizes Macrolide Ring Systems
J.Biol.Chem., 278, 2003
5FYF
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BU of 5fyf by Molmil
Structure of CYP153A from Marinobacter aquaeolei
分子名称: 1,2-ETHANEDIOL, CYTOCHROME P450, PROTOPORPHYRIN IX CONTAINING FE
著者Danesh Azari, H.R, Spandolf, C, Hoffman, S.M, Weissenborn, M, Hauer, B, Grogan, G.
登録日2016-03-07
公開日2017-01-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Structure-Guided Redesign of CYP153AM.aqfor the Improved Terminal Hydroxylation of Fatty Acids
Chemcatchem, 2016
6IAO
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BU of 6iao by Molmil
Structure of Cytochrome P450 BM3 M11 mutant in complex with DTT at resolution 2.16A
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, ...
著者Mirza, O, Rafiq, M, Frydenvang, K.
登録日2018-11-27
公開日2019-06-05
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol.
Plos One, 14, 2019
5FYG
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BU of 5fyg by Molmil
Structure of CYP153A from Marinobacter aquaeolei in complex with hydroxydodecanoic acid
分子名称: 12-HYDROXYDODECANOIC ACID, CYTOCHROME P450, PROTOPORPHYRIN IX CONTAINING FE
著者Danesh-Azari, H.-R, Spandolf, C, Hoffman, S.M, Weissenborn, M, Hauer, B, Grogan, G.
登録日2016-03-07
公開日2017-01-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Structure-Guided Redesign of CYP153AM.aqfor the Improved Terminal Hydroxylation of Fatty Acids
Chemcatchem, 2016
3RWL
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BU of 3rwl by Molmil
Structure of P450pyr hydroxylase
分子名称: Cytochrome P450 alkane hydroxylase 1 CYP153A7, PROTOPORPHYRIN IX CONTAINING FE
著者Pompidor, G.
登録日2011-05-09
公開日2012-04-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Evolving P450pyr hydroxylase for highly enantioselective hydroxylation at non-activated carbon atom.
Chem.Commun.(Camb.), 48, 2012
3RUK
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BU of 3ruk by Molmil
Human Cytochrome P450 CYP17A1 in complex with Abiraterone
分子名称: Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase
著者DeVore, N.M, Scott, E.E.
登録日2011-05-05
公開日2012-01-25
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structures of cytochrome P450 17A1 with prostate cancer drugs abiraterone and TOK-001.
Nature, 482, 2012
7ANT
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BU of 7ant by Molmil
Structure of CYP153A from Polaromonas sp.
分子名称: 1,2-ETHANEDIOL, Cytochrome P450, HEME C
著者Zukic, E, Rowlinson, B, Sharma, M, Hoffman, S, Hauer, B, Grogan, G.
登録日2020-10-12
公開日2021-04-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Substrate Anchoring and Flexibility Reduction in CYP153AM.aq Leads to Highly Improved Efficiency toward Octanoic Acid
Acs Catalysis, 11, 2021
7AO7
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BU of 7ao7 by Molmil
Structure of CYP153A from Polaromonas sp. in complex with octan-1-ol
分子名称: Cytochrome P450, OCTAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE
著者Zukic, E, Rowlinson, B, Sharma, M, Hoffmann, S, Hauer, B, Grogan, G.
登録日2020-10-13
公開日2021-04-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Substrate Anchoring and Flexibility Reduction in CYP153AM.aq Leads to Highly Improved Efficiency toward Octanoic Acid
Acs Catalysis, 11, 2021
4XRZ
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BU of 4xrz by Molmil
Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex
分子名称: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ...
著者Johnson, E.F, Fan, Y.
登録日2015-01-21
公開日2015-05-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
6IQ5
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BU of 6iq5 by Molmil
Crystal Structure of CYP1B1 and Inhibitor Having Azide Group
分子名称: 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one, Cytochrome P450 1B1, PROTOPORPHYRIN IX CONTAINING FE
著者Kubo, M, Yamamoto, K, Itoh, T.
登録日2018-11-06
公開日2019-01-30
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Design and synthesis of selective CYP1B1 inhibitor via dearomatization of alpha-naphthoflavone.
Bioorg. Med. Chem., 27, 2019
2A1O
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BU of 2a1o by Molmil
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
4UYL
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BU of 4uyl by Molmil
Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI
分子名称: 14-ALPHA STEROL DEMETHYLASE, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE
著者Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
登録日2014-09-01
公開日2015-08-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs
J.Biol.Chem., 290, 2015
4UQH
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BU of 4uqh by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.
分子名称: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ...
著者Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M.
登録日2014-06-23
公開日2014-08-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
3L4D
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BU of 3l4d by Molmil
Crystal structure of sterol 14-alpha demethylase (CYP51) from Leishmania infantum in complex with fluconazole
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z, Waterman, M.R.
登録日2009-12-19
公開日2009-12-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Substrate Preferences and Catalytic Parameters Determined by Structural Characteristics of Sterol 14{alpha}-Demethylase (CYP51) from Leishmania infantum.
J.Biol.Chem., 286, 2011
3KX5
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BU of 3kx5 by Molmil
Crystal structure of Bacillus megaterium BM3 heme domain mutant F261E
分子名称: Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Girvan, H.M, Levy, C.W, Leys, D, Munro, A.W.
登録日2009-12-02
公開日2010-05-19
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.686 Å)
主引用文献Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
2A1N
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BU of 2a1n by Molmil
Crystal structure of ferrous dioxygen complex of D251N 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 (1.9 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
3KHM
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BU of 3khm by Molmil
Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with inhibitor fluconazole
分子名称: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase
著者Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R.
登録日2009-10-30
公開日2009-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi.
J.Biol.Chem., 285, 2010
4UVR
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BU of 4uvr by Molmil
Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51
分子名称: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ...
著者Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M.
登録日2014-08-08
公開日2014-11-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
5XA3
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Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine
分子名称: Bifunctional cytochrome P450/NADPH-P450 reductase, DIMETHYL SULFOXIDE, PHENYLALANINE, ...
著者Shoji, O, Yanagisawa, S, Stanfield, J.K, Suzuki, K, Kasai, C, Cong, Z, Sugimoto, H, Shiro, Y, Watanabe, Y.
登録日2017-03-10
公開日2018-02-21
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Direct Hydroxylation of Benzene to Phenol by Cytochrome P450BM3 Triggered by Amino Acid Derivatives.
Angew. Chem. Int. Ed. Engl., 56, 2017
2A1M
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BU of 2a1m by Molmil
Crystal structure of ferrous dioxygen complex of wild-type 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 (2.1 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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