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3V8D
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BU of 3v8d by Molmil
Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
Descriptor: (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Strushkevich, N, Tempel, W, MacKenzie, F, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2011-12-22
Release date:2013-01-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
To be Published
3VM4
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BU of 3vm4 by Molmil
Cytochrome P450SP alpha (CYP152B1) in complex with (R)-ibuprophen
Descriptor: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, Fatty acid alpha-hydroxylase, ...
Authors:Fujishiro, T, Shoji, O, Nagano, S, Sugimoto, H, Shiro, Y, Watanabe, Y.
Deposit date:2011-12-08
Release date:2012-05-09
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Chiral-substrate-assisted stereoselective epoxidation catalyzed by H2O2-dependent cytochrome P450SP alpha
Chem Asian J, 7, 2012
7DLS
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BU of 7dls by Molmil
Cytochrome P450 (CYP105D18) complex with papaverine
Descriptor: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, Cytochrome P450 hydroxylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Do, H, Lee, J.H.
Deposit date:2020-11-30
Release date:2021-07-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Characterization of high-H 2 O 2 -tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation.
Iucrj, 8, 2021
7DI3
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BU of 7di3 by Molmil
Cytochrome P450 (CYP105D18) W.T.
Descriptor: Cytochrome P450 hydroxylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Do, H, Lee, J.H.
Deposit date:2020-11-18
Release date:2021-07-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Characterization of high-H 2 O 2 -tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation.
Iucrj, 8, 2021
3VTJ
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BU of 3vtj by Molmil
Cytochrome P450SP alpha (CYP152B1) mutant A245H
Descriptor: Fatty acid alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Fujishiro, T, Shoji, O, Sugimoto, H, Shiro, Y, Watanabe, Y.
Deposit date:2012-05-30
Release date:2013-06-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:A substrate-binding-state mimic of H2O2-dependent cytochrome P450 produced by one-point mutagenesis and peroxygenation of non-native substrates
Catalysis Science And Technology, 6, 2016
1C8J
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BU of 1c8j by Molmil
CRYSTAL STRUCTURE OF CYTOCHROME P450CAM MUTANT (F87W/Y96F)
Descriptor: CYTOCHROME P450-CAM, PROTOPORPHYRIN IX CONTAINING FE
Authors:Liu, Y, Jiang, F, Guo, Q, Chen, X, Jin, J, Sun, Y, Rao, Z.
Deposit date:2000-05-31
Release date:2001-05-09
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of Cytochrome P450cam mutant (F87W/Y96F)
To be Published
6T0L
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BU of 6t0l by Molmil
Crystal structure of CYP124 in complex with inhibitor compound 5'
Descriptor: CHLORIDE ION, CYP124 in complex with inhibitor compound 5', DI(HYDROXYETHYL)ETHER, ...
Authors:Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
3WSP
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BU of 3wsp by Molmil
Crystal Structure of P450BM3 with N-perfluorononanoyl-L-tryptophan
Descriptor: Bifunctional P-450/NADPH-P450 reductase, DIMETHYL SULFOXIDE, N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan, ...
Authors:Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y.
Deposit date:2014-03-20
Release date:2014-11-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Activation of Wild-type Cytochrome P450BM3 by the Next Generation of Decoy Molecules: Enhanced Hydroxylation of Gaseous Alkanes and Crystallographic Evidence.
ACS CATALYSIS, 5, 2015
1CMN
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BU of 1cmn by Molmil
CRYSTAL STRUCTURES OF FERRIC-NO COMPLEXES OF FUNGAL NITRIC OXIDE REDUCTASE AND THEIR SER286 MUTANTS AT CRYOGENIC TEMPERATURE
Descriptor: CYTOCHROME P450, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Park, S.-Y, Shiro, Y.
Deposit date:1999-05-07
Release date:2000-03-22
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Proton delivery in NO reduction by fungal nitric-oxide reductase. Cryogenic crystallography, spectroscopy, and kinetics of ferric-NO complexes of wild-type and mutant enzymes.
J.Biol.Chem., 275, 2000
3WRJ
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BU of 3wrj by Molmil
Crystal structure of P450cam
Descriptor: CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ...
Authors:Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H.
Deposit date:2014-02-25
Release date:2015-03-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of P450cam intermedite
to be published
6T0G
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BU of 6t0g by Molmil
Crystal structure of CYP124 in complex with vitamin D3
Descriptor: (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL, MAGNESIUM ION, Methyl-branched lipid omega-hydroxylase, ...
Authors:Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
6T0K
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BU of 6t0k by Molmil
Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole
Descriptor: CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, GLYCEROL, ...
Authors:Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
3WRL
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BU of 3wrl by Molmil
Crystal structure of P450cam
Descriptor: CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ...
Authors:Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H.
Deposit date:2014-02-25
Release date:2015-03-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of P450cam intermedite
To be published
3WEC
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BU of 3wec by Molmil
Structure of P450 RauA (CYP1050A1) complexed with a biosynthetic intermediate of aurachin RE
Descriptor: 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Yasutake, Y, Kitagawa, W, Tamura, T.
Deposit date:2013-07-03
Release date:2014-01-01
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure of the quinoline N-hydroxylating cytochrome P450 RauA, an essential enzyme that confers antibiotic activity on aurachin alkaloids
Febs Lett., 588, 2014
3WRK
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BU of 3wrk by Molmil
Crystal structure of P450cam
Descriptor: CAMPHOR, Camphor 5-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H.
Deposit date:2014-02-25
Release date:2015-03-18
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.609 Å)
Cite:Structure of P450cam intermedite
To be Published
7E46
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BU of 7e46 by Molmil
Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-(-)-1-Phenylethylamine
Descriptor: (1S)-1-phenylethanamine, (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ...
Authors:Stanfield, J.K, Sugimoto, H, Shoji, O.
Deposit date:2021-02-10
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-(-)-1-Phenylethylamine at 1.91 Angstrom Resolution
To Be Published
3ZG2
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BU of 3zg2 by Molmil
Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO)
Descriptor: (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I.
Deposit date:2012-12-14
Release date:2013-09-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
6TO2
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BU of 6to2 by Molmil
Crystal structure of CYP154C5 from Nocardia farcinica in complex with 5alpha-Androstan-3-one
Descriptor: (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, CHLORIDE ION, Cytochrome P450 monooxygenase, ...
Authors:Rodriguez, A, Kluenemann, T, Blankenfeldt, W, Schallmey, A.
Deposit date:2019-12-11
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:CYP154C5 Regioselectivity in Steroid Hydroxylation Explored by Substrate Modifications and Protein Engineering*.
Chembiochem, 22, 2021
3ZSN
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BU of 3zsn by Molmil
Structure of the mixed-function P450 MycG F286A mutant in complex with mycinamicin IV
Descriptor: BENZAMIDINE, GLYCEROL, MYCINAMICIN IV, ...
Authors:Li, S, Kells, P.M, Rutaganira, F.U, Anzai, Y, Kato, F, Sherman, D.H, Podust, L.M.
Deposit date:2011-06-29
Release date:2012-05-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
7DVO
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BU of 7dvo by Molmil
Structure of Reaction Intermediate of Cytochrome P450 NO Reductase (P450nor) Determined by XFEL
Descriptor: GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ...
Authors:Nomura, T, Kimura, T, Kanematsu, Y, Yamashita, K, Hirata, K, Ueno, G, Murakami, H, Hisano, T, Yamagiwa, R, Takeda, H, Gopalasingam, C, Yuki, K, Kousaka, R, Yanagasawa, S, Shoji, O, Kumasaka, T, Takano, Y, Ago, H, Yamamoto, M, Sugimoto, H, Tosha, T, Kubo, M, Shiro, Y.
Deposit date:2021-01-14
Release date:2021-05-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Short-lived intermediate in N 2 O generation by P450 NO reductase captured by time-resolved IR spectroscopy and XFEL crystallography.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T0F
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BU of 6t0f by Molmil
Crystal structure of CYP124 in complex with cholest-4-en-3-one
Descriptor: (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, ...
Authors:Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
3ZK5
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BU of 3zk5 by Molmil
PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group
Descriptor: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M.
Deposit date:2013-01-21
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
1CMJ
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BU of 1cmj by Molmil
CRYSTAL STRUCTURES OF FERRIC-NO COMPLEXES OF FUNGAL NITRIC OXIDE REDUCTASE AND THEIR SER286 MUTANTS AT CRYOGENIC TEMPERATURE
Descriptor: CYTOCHROME P450, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Park, S.-Y, Shiro, Y.
Deposit date:1999-05-07
Release date:2000-03-22
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Proton delivery in NO reduction by fungal nitric-oxide reductase. Cryogenic crystallography, spectroscopy, and kinetics of ferric-NO complexes of wild-type and mutant enzymes.
J.Biol.Chem., 275, 2000
1CL6
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BU of 1cl6 by Molmil
CRYSTAL STRUCTURES OF FERRIC-NO COMPLEXES OF FUNGAL NITRIC OXIDE REDUCTASE AND ITS SER286 MUTANTS AT CRYOGENIC TEMPERATURE
Descriptor: CYTOCHROME P450, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Park, S.-Y, Shiro, Y.
Deposit date:1999-05-06
Release date:2000-03-22
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Proton delivery in NO reduction by fungal nitric-oxide reductase. Cryogenic crystallography, spectroscopy, and kinetics of ferric-NO complexes of wild-type and mutant enzymes.
J.Biol.Chem., 275, 2000
7E7F
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BU of 7e7f by Molmil
Human CYP11B1 mutant in complex with metyrapone
Descriptor: CHOLIC ACID, Cytochrome P450 11B1, mitochondrial, ...
Authors:Mukai, K, Sugimoto, H, Reiko, S, Matsuura, T, Hishiki, T, Kagawa, N.
Deposit date:2021-02-26
Release date:2022-01-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Spatially restricted substrate-binding site of cortisol-synthesizing CYP11B1 limits multiple hydroxylations and hinders aldosterone synthesis.
Curr Res Struct Biol, 3, 2021

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